Hmdb loader

Showing metabocard for 2-Heptyl acetate (HMDB0302994)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 22:26:13 UTC
Update Date2021-09-23 22:26:14 UTC
HMDB IDHMDB0302994
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Heptyl acetate
Description2-heptyl acetate is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 2-heptyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-heptyl acetate can be found in cloves, which makes 2-heptyl acetate a potential biomarker for the consumption of this food product. Heptyl acetate is used as a fruit essence flavoring in foods and as a scent in perfumes. It has a woody, fruity, rumlike odor and a spicy, floral taste with a soapy, fatty texture .
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302994 (2-Heptyl acetate)


  Mrv1533004251508472D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302994 (2-Heptyl acetate)

HMDB0302994
     RDKit          3D
2-Heptyl acetate
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.9585    1.5370   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.3263   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641   -0.1064   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -0.1509   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -1.5186   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.4359   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882   -2.7447   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.3718    0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    0.7742   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    1.8982    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    0.8467   -1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836    2.5867    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425    0.8574    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    1.3881   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.5420   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.0008    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -0.8374   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -0.2965    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    0.0489   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    0.6078    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -2.3067   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -1.7628    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   -1.2150   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -3.5336   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -3.0387   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -2.7319    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    1.5868    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    2.2672   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    2.7827    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END
Download

3D SDF for HMDB0302994 (2-Heptyl acetate)


  Mrv1533004251508472D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302994

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-4-5-6-7-8(2)11-9(3)10/h8H,4-7H2,1-3H3

> <INCHI_KEY>
VJYWBLDDQZIGJI-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.241

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.09749691024031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptan-2-yl acetate

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.552159711

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0019645758740285

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
44.9072

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302994 (2-Heptyl acetate)

HMDB0302994
     RDKit          3D
2-Heptyl acetate
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.9585    1.5370   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.3263   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641   -0.1064   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -0.1509   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -1.5186   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.4359   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882   -2.7447   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.3718    0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    0.7742   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    1.8982    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    0.8467   -1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836    2.5867    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425    0.8574    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    1.3881   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.5420   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.0008    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -0.8374   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -0.2965    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    0.0489   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    0.6078    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -2.3067   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -1.7628    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   -1.2150   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -3.5336   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -3.0387   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -2.7319    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    1.5868    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    2.2672   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    2.7827    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END
Download

PDB for HMDB0302994 (2-Heptyl acetate)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   2.461   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.598   4.771   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.932   2.461   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for HMDB0302994 (2-Heptyl acetate)

COMPND    HMDB0302994
HETATM    1  C1  UNL     1       3.958   1.537  -0.134  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.500   1.326  -0.418  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.064  -0.106  -0.112  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.582  -0.151  -0.449  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.009  -1.519  -0.199  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.478  -1.436  -0.569  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.188  -2.745  -0.363  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.033  -0.372   0.152  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.546   0.774  -0.418  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.132   1.898   0.347  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.501   0.847  -1.684  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.084   2.587   0.208  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.343   0.857   0.656  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.594   1.388  -1.036  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.343   1.542  -1.500  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.904   2.001   0.232  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.645  -0.837  -0.684  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.253  -0.297   0.964  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.506   0.049  -1.543  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.082   0.608   0.147  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.472  -2.307  -0.788  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.020  -1.763   0.893  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.516  -1.215  -1.664  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.393  -3.534  -0.244  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.779  -3.039  -1.250  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.784  -2.732   0.553  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.457   1.587   1.362  1.00  0.00           H  
HETATM   28  H17 UNL     1      -4.067   2.267  -0.159  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.466   2.783   0.401  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    8   23
CONECT    7   24   25   26
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   27   28   29
END
Download

SMILES for HMDB0302994 (2-Heptyl acetate)

CCCCCC(C)OC(C)=O
Download

INCHI for HMDB0302994 (2-Heptyl acetate)

InChI=1S/C9H18O2/c1-4-5-6-7-8(2)11-9(3)10/h8H,4-7H2,1-3H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methylhexyl acetic acidGenerator
2-Heptyl acetic acidGenerator
Chemical FormulaC9H18O2
Average Molecular Weight158.241
Monoisotopic Molecular Weight158.13067982
IUPAC Nameheptan-2-yl acetate
Traditional Nameheptan-2-yl acetate
CAS Registry NumberNot Available
SMILES
CCCCCC(C)OC(C)=O
InChI Identifier
InChI=1S/C9H18O2/c1-4-5-6-7-8(2)11-9(3)10/h8H,4-7H2,1-3H3
InChI KeyVJYWBLDDQZIGJI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.41ALOGPS
logP2.55ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.91 m³·mol⁻¹ChemAxon
Polarizability19.1 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+140.84332859911
AllCCS[M+H-H2O]+136.89632859911
AllCCS[M+Na]+145.57832859911
AllCCS[M+NH4]+144.51832859911
AllCCS[M-H]-140.90932859911
AllCCS[M+Na-2H]-143.00732859911
AllCCS[M+HCOO]-145.38132859911
DeepCCS[M+H]+144.03530932474
DeepCCS[M-H]-140.84830932474
DeepCCS[M-2H]-178.11930932474
DeepCCS[M+Na]+153.1930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202216.8631 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.7 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2228.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid540.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid205.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid345.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid330.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid702.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid700.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)104.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1444.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid471.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1592.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid476.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid439.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate551.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA497.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water18.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl acetate 10V, Positive-QTOFsplash10-0a4j-5900000000-df215d178ccf09b1936b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl acetate 20V, Positive-QTOFsplash10-0002-9200000000-d00dd6c33cafb8c012842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl acetate 40V, Positive-QTOFsplash10-052g-9000000000-74a25837e7664aeafdb32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl acetate 10V, Negative-QTOFsplash10-0a4i-3900000000-cfca682d8d1987c7dc8f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl acetate 20V, Negative-QTOFsplash10-0aor-9700000000-344d1bb4d38314bc86fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl acetate 40V, Negative-QTOFsplash10-0a4j-9100000000-3261c307b2127746eeee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl acetate 10V, Positive-QTOFsplash10-0a4i-9000000000-e450be5310b53185ead12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl acetate 20V, Positive-QTOFsplash10-0596-9000000000-0ab0deb7a0e335a5eab62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-c4a662546edfd9d98e252021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl acetate 10V, Negative-QTOFsplash10-0a4i-9400000000-413ecb208f2debda6b2f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-4dc3e85a47ea3bf254402021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007187
KNApSAcK IDNot Available
Chemspider ID72273
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound80018
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available