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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 17:50:35 UTC

Update Date

2023-02-21 17:22:23 UTC

HMDB ID

HMDB0032575

Secondary Accession Numbers

HMDB32575

Metabolite Identification

Common Name

Butylparaben

Description

Butylparaben, also known as butyl par asept or tegosept b, belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. Butylparaben displayed the most competitive binding to rat estrogen receptors when tested along with methyl, ethyl, and propylparabens. Butylparaben is a very faint and phenolic tasting compound. Butylparaben is a potentially toxic compound. However, parabens have not been proven to cause breast cancer. It has been used in cosmetic products since the 1940s and in pharmaceutical products since 1924.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305271900042D          

 14 14  0  0  0  0            999 V2000
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032575

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

> <INCHI_KEY>
QFOHBWFCKVYLES-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.454019023818127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
2.997056473

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500022310929065

> <JCHEM_PKA_STRONGEST_BASIC>
-6.064410804243821

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
53.93780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butylparaben

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    8                                                       
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    3   14                                                       
CONECT    9    4    5   11                                                  
CONECT   10    6    7   12                                                  
CONECT   11    9   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0032575
HETATM    1  C1  UNL     1      -4.884  -0.355  -0.764  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.945   0.016   0.335  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.493  -0.284  -0.011  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.667   0.136   1.177  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.300  -0.075   1.018  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.495   0.470   0.048  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.032   1.240  -0.792  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.928   0.220  -0.080  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.480  -0.628   0.854  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.821  -0.931   0.823  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.594  -0.369  -0.161  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.954  -0.703  -0.157  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.040   0.476  -1.091  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.686   0.794  -1.076  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.980   0.502  -1.466  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.655  -1.309  -1.265  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.900  -0.495  -0.295  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.184  -0.464   1.298  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.047   1.121   0.499  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.398  -1.377  -0.142  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.170   0.214  -0.925  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.942   1.180   1.413  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.012  -0.475   2.041  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.887  -1.078   1.634  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.262  -1.610   1.573  1.00  0.00           H  
HETATM   26  H12 UNL     1       6.554  -0.319  -0.852  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.677   0.897  -1.846  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.230   1.450  -1.790  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   14
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   13
CONECT   12   26
CONECT   13   14   14   27
CONECT   14   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(Butoxycarbonyl)phenol	HMDB
4-Hydroxybenzoic acid butyl ester	HMDB
4-Hydroxybenzoic acid, butyl ester	HMDB
Aseptoform butyl	HMDB
Benzoic acid, 4-hydroxy-, butyl ester	HMDB
Benzoic acid, P-hydroxy-, butyl ester	HMDB
Butoben	HMDB
Butyl //p//-hydroxybenzoate	HMDB
Butyl 4-hydroxybenzoate	HMDB
Butyl butex	HMDB
Butyl chemosept	HMDB
Butyl P-hydroxybenzoate	HMDB
Butyl par asept	HMDB
Butyl paraben	HMDB
Butyl parahydroxybenzoate	HMDB
Butyl parahydroxybenzoate (JP15)	HMDB
Butyl parasept	HMDB
Butyl tegosept	HMDB
Butyl-P-hydroxybenzoate	HMDB, MeSH
Butyl-parasept	HMDB
Butylparaben (NF)	HMDB
FEMA 2203	HMDB
Lexgard b	HMDB
N-Butyl 4-hydroxybenzoate	HMDB
N-Butyl hydroxybenzoate	HMDB
N-Butyl P-hydroxybenzoate	HMDB
N-Butyl paraben	HMDB
N-Butyl parahydroxybenzoate	HMDB
N-Butyl-4-hydroxybenzoate	HMDB
N-Butyl-P-hydroxybenzoate	HMDB
N-Butyl-paraben	HMDB
Nipabutyl	HMDB
P-Hydroxy butyl benzoate	HMDB
P-Hydroxybenzoic acid butyl ester	HMDB
P-Hydroxybenzoic acid N-butyl ester	HMDB
P-Hydroxybenzoic acid, butyl ester	HMDB
P-Hydroxybenzoic butyl ester	HMDB
Parasept	HMDB
Preserval b	HMDB
Solbrol b	HMDB
SPF	HMDB
Tegosept b	HMDB
Tegosept butyl	HMDB
Butylparaben	KEGG
Butyl parahydroxybenzoic acid	Generator

Chemical Formula

C₁₁H₁₄O₃

Average Molecular Weight

194.2271

Monoisotopic Molecular Weight

194.094294314

IUPAC Name

butyl 4-hydroxybenzoate

Traditional Name

butylparaben

CAS Registry Number

94-26-8

SMILES

CCCCOC(=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

InChI Key

QFOHBWFCKVYLES-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Cellular substructure

Membrane (HMDB: HMDB0032575)
Cell membrane (HMDB: HMDB0032575)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0032575)

Food

Food (HMDB: HMDB0032575)

Synthetic

Personal care products

Personal care products (HMDB: HMDB0032575)

Endogenous

Endogenous (HMDB: HMDB0032575)

Process

Not Available

Role

Industrial application

Personal care product

Personal care product (HMDB: HMDB0032575)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0032575)

Pharmaceutical industry

Antimicrobial agent (HMDB: HMDB0032575)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	68 - 69 °C	Not Available
Boiling Point	156.00 to 157.00 °C. @ 3.50 mm Hg	The Good Scents Company Information System
Water Solubility	0.21 mg/mL at 20 °C	Not Available
LogP	3.57	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.47 g/L	ALOGPS
logP	3.81	ALOGPS
logP	3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	53.94 m³·mol⁻¹	ChemAxon
Polarizability	21.45 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.448	31661259
DarkChem	[M-H]-	140.496	31661259
DeepCCS	[M+H]+	147.883	30932474
DeepCCS	[M-H]-	144.054	30932474
DeepCCS	[M-2H]-	181.386	30932474
DeepCCS	[M+Na]+	156.925	30932474
AllCCS	[M+H]+	144.0	32859911
AllCCS	[M+H-H2O]+	140.0	32859911
AllCCS	[M+NH4]+	147.7	32859911
AllCCS	[M+Na]+	148.8	32859911
AllCCS	[M-H]-	146.6	32859911
AllCCS	[M+Na-2H]-	147.4	32859911
AllCCS	[M+HCOO]-	148.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.54 minutes	32390414
Predicted by Siyang on May 30, 2022	14.1383 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.45 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2178.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	419.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	175.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	252.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	391.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	656.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	612.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	78.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1203.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	428.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1372.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	404.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	444.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	411.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	295.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	44.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butylparaben	CCCCOC(=O)C1=CC=C(O)C=C1	2422.5	Standard polar	33892256
Butylparaben	CCCCOC(=O)C1=CC=C(O)C=C1	1677.9	Standard non polar	33892256
Butylparaben	CCCCOC(=O)C1=CC=C(O)C=C1	1743.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Butylparaben,1TMS,isomer #1	CCCCOC(=O)C1=CC=C(O[Si](C)(C)C)C=C1	1780.1	Semi standard non polar	33892256
Butylparaben,1TBDMS,isomer #1	CCCCOC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2004.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Butylparaben EI-B (Non-derivatized)	splash10-00dr-2900000000-bb56a149a6da74d93ee8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butylparaben EI-B (Non-derivatized)	splash10-0079-3900000000-3c58d2a06f7053d6232c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butylparaben EI-B (Non-derivatized)	splash10-00dr-2900000000-bb56a149a6da74d93ee8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butylparaben EI-B (Non-derivatized)	splash10-0079-3900000000-3c58d2a06f7053d6232c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butylparaben GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5900000000-a07eb5ffe2dd5224cc42	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butylparaben GC-MS (1 TMS) - 70eV, Positive	splash10-0006-4900000000-b50d93adc6a9e391c467	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butylparaben GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00dr-3900000000-0366956a08d3509a13f7	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben LC-ESI-ITFT , negative-QTOF	splash10-0006-0900000000-e5adfc9cf6eccf247f8a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben LC-ESI-ITFT , negative-QTOF	splash10-0006-0900000000-2b574dc259808331afc7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben LC-ESI-ITFT , negative-QTOF	splash10-000i-1900000000-831ef1d350d13780a329	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben LC-ESI-ITFT , negative-QTOF	splash10-000i-1900000000-ce6d6917117d7a334d95	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben LC-ESI-QFT , negative-QTOF	splash10-0006-0900000000-56813e9a5bacca3c57f9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben LC-ESI-ITFT , negative-QTOF	splash10-0006-0900000000-e5adfc9cf6eccf247f8a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben LC-ESI-ITFT , negative-QTOF	splash10-0006-0900000000-2b574dc259808331afc7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben LC-ESI-ITFT , negative-QTOF	splash10-000i-1900000000-831ef1d350d13780a329	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben LC-ESI-ITFT , negative-QTOF	splash10-000i-1900000000-ce6d6917117d7a334d95	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben LC-ESI-ITFT , positive-QTOF	splash10-0072-9800000000-fe4706758a9d399987b9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben LC-ESI-ITFT , positive-QTOF	splash10-001i-9500000000-8c7830a4583c649d2753	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-4981588a915a613086d0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-a1bc78b908d3b7a1fb17	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben LC-ESI-ITFT , positive-QTOF	splash10-0072-9800000000-fe4706758a9d399987b9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben LC-ESI-ITFT , positive-QTOF	splash10-001i-9500000000-8c7830a4583c649d2753	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-4981588a915a613086d0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-a1bc78b908d3b7a1fb17	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben 30V, Positive-QTOF	splash10-00dr-0900000000-ec37bfdb07ea8c0fc84a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butylparaben 40V, Positive-QTOF	splash10-00di-0900000000-163529e9ff8dd2665de2	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylparaben 10V, Positive-QTOF	splash10-0002-2900000000-5c2e16e5df0c1640445a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylparaben 20V, Positive-QTOF	splash10-0ab9-9600000000-d8a6a3f37504b01c3773	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylparaben 40V, Positive-QTOF	splash10-0abc-9200000000-df6492b55ad6172bd44f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylparaben 10V, Negative-QTOF	splash10-0006-1900000000-aec24ddd4de8f43b0a06	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylparaben 20V, Negative-QTOF	splash10-000f-3900000000-ef4eb95372bf56bcd294	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butylparaben 40V, Negative-QTOF	splash10-00kf-9400000000-34d1624c244b2672ad38	2015-04-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected and Quantified	0.000483 (0.000373-0.000693) umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	National Health a...	details
Urine	Detected and Quantified	0.00124 (0.00110-0.00145) umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	National Health a...	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010512

KNApSAcK ID

Not Available

Chemspider ID

6916

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Butylparaben

METLIN ID

Not Available

PubChem Compound

7184

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1007641

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Qian L, Guan Y, Xiao H: Preparation and characterization of inclusion complexes of a cationic beta-cyclodextrin polymer with butylparaben or triclosan. Int J Pharm. 2008 Jun 5;357(1-2):244-51. doi: 10.1016/j.ijpharm.2008.01.018. Epub 2008 Jan 19. [PubMed:18294789 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Butylparaben (HMDB0032575)

MOL for HMDB0032575 (Butylparaben)

3D MOL for HMDB0032575 (Butylparaben)

3D SDF for HMDB0032575 (Butylparaben)

3D-SDF for HMDB0032575 (Butylparaben)

PDB for HMDB0032575 (Butylparaben)

3D PDB for HMDB0032575 (Butylparaben)

SMILES for HMDB0032575 (Butylparaben)

INCHI for HMDB0032575 (Butylparaben)

Structure for HMDB0032575 (Butylparaben)

3D Structure for HMDB0032575 (Butylparaben)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra