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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2013-04-09 21:16:38 UTC

Update Date

2023-02-21 17:29:39 UTC

HMDB ID

HMDB0059965

Secondary Accession Numbers

HMDB59965

Metabolite Identification

Common Name

3,4-Dihydroxybenzaldehyde

Description

3,4-Dihydroxybenzaldehyde, also known as protocatechualdehyde or 1,2-dihydroxy-4-formylbenzene, belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. 3,4-Dihydroxybenzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). 3,4-Dihydroxybenzaldehyde is an almond, bitter, and dry tasting compound. Outside of the human body, 3,4-Dihydroxybenzaldehyde is found, on average, in the highest concentration within vinegars and grape wines. 3,4-Dihydroxybenzaldehyde has also been detected, but not quantified in, several different foods, such as orange bell peppers, common wheats, spelts, horseradish tree, and muskmelons. This could make 3,4-dihydroxybenzaldehyde a potential biomarker for the consumption of these foods.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,2-Dihydroxy-4-formylbenzene	ChEBI
3,4-Dihydroxybenzenecarbonal	ChEBI
4-Formyl-1,2-benzenediol	ChEBI
4-Formyl-1,2-dihydroxybenzene	ChEBI
Protocatechualdehyde	ChEBI
Protocatechuic aldehyde	ChEBI
Protocatechualdehyde, 3H-labeled	MeSH
Rancinamycin IV	MeSH
Protocatechualdehyde, formyl-14C-labeled	MeSH
3,4-Dihydroxybenzaldehyde	HMDB

Chemical Formula

C₇H₆O₃

Average Molecular Weight

138.1207

Monoisotopic Molecular Weight

138.031694058

IUPAC Name

3,4-dihydroxybenzaldehyde

Traditional Name

3,4-dihydroxybenzaldehyde

CAS Registry Number

139-85-5

SMILES

OC1=CC=C(C=O)C=C1O

InChI Identifier

InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H

InChI Key

IBGBGRVKPALMCQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Hydroxybenzaldehydes

Alternative Parents

Substituents

Hydroxybenzaldehyde
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dihydroxybenzaldehyde (CHEBI:50205 )
an aryl aldehyde (CPD-7616 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	14.3 g/L	ALOGPS
logP	0.89	ALOGPS
logP	1.08	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	7.46	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	36.6 m³·mol⁻¹	ChemAxon
Polarizability	12.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	127.59	31661259
DarkChem	[M-H]-	124.837	31661259
DeepCCS	[M+H]+	129.513	30932474
DeepCCS	[M-H]-	127.138	30932474
DeepCCS	[M-2H]-	163.326	30932474
DeepCCS	[M+Na]+	138.244	30932474
AllCCS	[M+H]+	129.3	32859911
AllCCS	[M+H-H2O]+	124.7	32859911
AllCCS	[M+NH4]+	133.7	32859911
AllCCS	[M+Na]+	134.9	32859911
AllCCS	[M-H]-	124.6	32859911
AllCCS	[M+Na-2H]-	126.2	32859911
AllCCS	[M+HCOO]-	128.0	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 √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	2.67 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6353 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.67 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1141.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	354.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	104.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	224.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	120.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	419.8 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	448.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	182.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	786.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	276.3 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	1026.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	369.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	603.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	301.6 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	283.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxybenzaldehyde	OC1=CC=C(C=O)C=C1O	2688.0	Standard polar	33892256
3,4-Dihydroxybenzaldehyde	OC1=CC=C(C=O)C=C1O	1287.8	Standard non polar	33892256
3,4-Dihydroxybenzaldehyde	OC1=CC=C(C=O)C=C1O	1612.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxybenzaldehyde,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C=O)C=C1O	1535.6	Semi standard non polar	33892256
3,4-Dihydroxybenzaldehyde,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C=O)=CC=C1O	1512.9	Semi standard non polar	33892256
3,4-Dihydroxybenzaldehyde,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C=O)C=C1O[Si](C)(C)C	1619.0	Semi standard non polar	33892256
3,4-Dihydroxybenzaldehyde,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C=O)C=C1O	1804.9	Semi standard non polar	33892256
3,4-Dihydroxybenzaldehyde,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C=O)=CC=C1O	1772.6	Semi standard non polar	33892256
3,4-Dihydroxybenzaldehyde,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C=O)C=C1O[Si](C)(C)C(C)(C)C	2070.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxybenzaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-2900000000-fd0d28650a72226166e6	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxybenzaldehyde GC-MS (2 TMS) - 70eV, Positive	splash10-00yi-8690000000-16ccc54dcf22361cffb1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxybenzaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde ESI-TOF 10V, Negative-QTOF	splash10-0002-0040900010-522c055741661bbc5ba8	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde ESI-TOF 20V, Negative-QTOF	splash10-0002-0040900010-522c055741661bbc5ba8	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde ESI-TOF , Negative-QTOF	splash10-0002-0040900010-522c055741661bbc5ba8	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde ESI-TOF 10V, Negative-QTOF	splash10-002r-0905000000-7987816fb8648b0eea18	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde ESI-TOF 10V, Negative-QTOF	splash10-000i-0900000000-aa91c9c469ec39450435	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde ESI-TOF 20V, Negative-QTOF	splash10-000i-0900000000-25b5b2bc87af9df04e91	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde ESI-TOF , Negative-QTOF	splash10-000i-0900000000-03d9e2dbe57c9bcfb9ab	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde ESI-TOF 10V, Negative-QTOF	splash10-002r-0905000000-7987816fb8648b0eea18	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde LC-ESI-TOF , negative-QTOF	splash10-000i-0900000000-aa91c9c469ec39450435	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde LC-ESI-TOF , negative-QTOF	splash10-000i-0900000000-25b5b2bc87af9df04e91	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde 10V, Positive-QTOF	splash10-000i-0900000000-aa91c9c469ec39450435	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde 20V, Positive-QTOF	splash10-000i-0900000000-25b5b2bc87af9df04e91	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde 10V, Positive-QTOF	splash10-000i-0900000000-db13978cfcbc33c6da32	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde 20V, Positive-QTOF	splash10-000i-1900000000-ed3a0258f14e4361b25c	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde 40V, Positive-QTOF	splash10-0pb9-9200000000-cdb54c91531419396213	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde 10V, Positive-QTOF	splash10-000i-0900000000-db13978cfcbc33c6da32	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde 20V, Positive-QTOF	splash10-000i-1900000000-ed3a0258f14e4361b25c	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde 40V, Positive-QTOF	splash10-0pb9-9200000000-cdb54c91531419396213	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde 10V, Negative-QTOF	splash10-000i-0900000000-882b8375384be94a3491	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde 20V, Negative-QTOF	splash10-000i-1900000000-25b2a170eaf9dd74c4a0	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde 40V, Negative-QTOF	splash10-0kw4-9300000000-e349b638bc98dcdf0ade	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde 10V, Negative-QTOF	splash10-000i-0900000000-882b8375384be94a3491	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde 20V, Negative-QTOF	splash10-000i-1900000000-25b2a170eaf9dd74c4a0	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxybenzaldehyde 40V, Negative-QTOF	splash10-0kw4-9300000000-e349b638bc98dcdf0ade	2015-05-27	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

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

Not Available

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	3.577 +/- 0.566 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	19812218	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

DB11268

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Protocatechuic aldehyde

METLIN ID

Not Available

PubChem Compound

8768

PDB ID

Not Available

ChEBI ID

50205

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Loke WM, Jenner AM, Proudfoot JM, McKinley AJ, Hodgson JM, Halliwell B, Croft KD: A metabolite profiling approach to identify biomarkers of flavonoid intake in humans. J Nutr. 2009 Dec;139(12):2309-14. doi: 10.3945/jn.109.113613. Epub 2009 Oct 7. [PubMed:19812218 ]

Showing metabocard for 3,4-Dihydroxybenzaldehyde (HMDB0059965)

MOL for HMDB0059965 (3,4-Dihydroxybenzaldehyde)

3D MOL for HMDB0059965 (3,4-Dihydroxybenzaldehyde)

3D SDF for HMDB0059965 (3,4-Dihydroxybenzaldehyde)

3D-SDF for HMDB0059965 (3,4-Dihydroxybenzaldehyde)

PDB for HMDB0059965 (3,4-Dihydroxybenzaldehyde)

3D PDB for HMDB0059965 (3,4-Dihydroxybenzaldehyde)

SMILES for HMDB0059965 (3,4-Dihydroxybenzaldehyde)

INCHI for HMDB0059965 (3,4-Dihydroxybenzaldehyde)

Structure for HMDB0059965 (3,4-Dihydroxybenzaldehyde)

3D Structure for HMDB0059965 (3,4-Dihydroxybenzaldehyde)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra