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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:35 UTC

Update Date

2023-02-21 17:20:37 UTC

HMDB ID

HMDB0031480

Secondary Accession Numbers

HMDB31480

Metabolite Identification

Common Name

Heptyl acetate

Description

Heptyl acetate 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). Heptyl acetate is an apricot, fresh, and fruit tasting compound. Heptyl acetate is found, on average, in the highest concentration within red wine. Heptyl acetate has also been detected, but not quantified in, several different foods, such as citrus, herbs and spices, pears (Pyrus communis), alcoholic beverages, and muskmelons (Cucumis melo). This could make heptyl acetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Heptyl acetate.

Structure

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

HMDB0031480
     RDKit          3D
Heptyl acetate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.0384    0.0733   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    0.7728   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    0.3382   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    0.7084    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    0.3104    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -1.1489    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -1.7070    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.2582    0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -0.0743    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899    0.2498   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.8374    1.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624    0.5195    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609   -1.0060   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.1114   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.4666   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.8710   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    0.8582   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.7660   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.3453    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    1.8298    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    0.8927   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.6545    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -1.6731    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.4471   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -1.7208    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -2.8274    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662   -0.5873   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343    0.4573    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    1.1779   -1.0918 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
  7  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
  6 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

HMDB0031480
     RDKit          3D
Heptyl acetate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.0384    0.0733   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    0.7728   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    0.3382   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    0.7084    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    0.3104    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -1.1489    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -1.7070    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.2582    0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -0.0743    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899    0.2498   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.8374    1.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624    0.5195    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609   -1.0060   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.1114   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.4666   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.8710   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    0.8582   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.7660   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.3453    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    1.8298    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    0.8927   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.6545    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -1.6731    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.4471   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -1.7208    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -2.8274    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662   -0.5873   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343    0.4573    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    1.1779   -1.0918 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
  7  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
  6 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

COMPND    HMDB0031480
HETATM    1  C1  UNL     1       4.038   0.073  -0.218  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.132   0.773  -1.202  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.678   0.338  -0.975  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.288   0.708   0.429  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.168   0.310   0.734  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.371  -1.149   0.590  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.705  -1.707   0.924  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.819  -1.258   0.271  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.475  -0.074   0.293  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.690   0.250  -0.522  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.053   0.837   1.043  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.962   0.520   0.801  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.761  -1.006  -0.208  1.00  0.00           H  
HETATM   14  H3  UNL     1       5.076   0.111  -0.618  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.415   0.467  -2.223  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.236   1.871  -1.078  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.035   0.858  -1.682  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.681  -0.766  -1.078  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.968   0.345   1.200  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.282   1.830   0.481  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.735   0.893  -0.057  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.387   0.654   1.741  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.455  -1.673   1.170  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.119  -1.447  -0.479  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.842  -1.721   2.059  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.630  -2.827   0.712  1.00  0.00           H  
HETATM   27  H16 UNL     1      -4.966  -0.587  -1.196  1.00  0.00           H  
HETATM   28  H17 UNL     1      -5.534   0.457   0.179  1.00  0.00           H  
HETATM   29  H18 UNL     1      -4.511   1.178  -1.092  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   23   24
CONECT    7    8   25   26
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   27   28   29
END

HMDB0031480
     RDKit          3D
Heptyl acetate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.0384    0.0733   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    0.7728   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    0.3382   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    0.7084    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    0.3104    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -1.1489    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -1.7070    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.2582    0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -0.0743    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6899    0.2498   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.8374    1.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624    0.5195    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609   -1.0060   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.1114   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.4666   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.8710   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    0.8582   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.7660   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.3453    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    1.8298    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    0.8927   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.6545    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -1.6731    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.4471   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -1.7208    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -2.8274    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662   -0.5873   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343    0.4573    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    1.1779   -1.0918 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
  7  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
  6 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
Heptyl acetic acid	Generator
1-Heptyl acetate	HMDB
Acetate C-7	HMDB
Acetate C7	HMDB
Acetic acid N-heptyl ester	HMDB
Acetic acid, heptyl ester	HMDB
FEMA 2547	HMDB
Heptanol acetate	HMDB
Heptanyl acetate	HMDB
Heptyl ethanoate	HMDB
N-Heptyl acetate	HMDB
N-Heptyl ethanoate	HMDB

Chemical Formula

C₉H₁₈O₂

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

IUPAC Name

heptyl acetate

Traditional Name

heptyl acetate

CAS Registry Number

112-06-1

SMILES

CCCCCCCOC(C)=O

InChI Identifier

InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3

InChI Key

ZCZSIDMEHXZRLG-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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic 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 Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010186 )

Ontology

Cellular substructure

Membrane (HMDB: HMDB0031480)
Cell membrane (HMDB: HMDB0031480)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031480)

Source

Endogenous

Endogenous (HMDB: HMDB0031480)

Plant

Plant (HMDB: HMDB0031480)
Cucurbitaceae (HMDB: HMDB0031480)

Exogenous

Food

Food (HMDB: HMDB0031480)

Beverage

Fermented beverage

Red wine (FooDB: FOOD00911)

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Gourd

Muskmelon (FooDB: FOOD00064)

Fruit

Pome

Pear (FooDB: FOOD00152)
Asian pear (FooDB: FOOD00291)
Pomes (FooDB: FOOD00856)

Citrus

Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0031480)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031480)
Flavor (HMDB: HMDB0031480)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-50 °C	Not Available
Boiling Point	192.00 to 193.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	101.9 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.333 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	3.58	ALOGPS
logP	2.58	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	45.09 m³·mol⁻¹	ChemAxon
Polarizability	19.54 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	137.385	31661259
DarkChem	[M-H]-	134.497	31661259
DeepCCS	[M+H]+	144.253	30932474
DeepCCS	[M-H]-	141.308	30932474
DeepCCS	[M-2H]-	178.27	30932474
DeepCCS	[M+Na]+	153.264	30932474
AllCCS	[M+H]+	139.5	32859911
AllCCS	[M+H-H2O]+	135.5	32859911
AllCCS	[M+NH4]+	143.1	32859911
AllCCS	[M+Na]+	144.2	32859911
AllCCS	[M-H]-	141.2	32859911
AllCCS	[M+Na-2H]-	143.2	32859911
AllCCS	[M+HCOO]-	145.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heptyl acetate	CCCCCCCOC(C)=O	1378.0	Standard polar	33892256
Heptyl acetate	CCCCCCCOC(C)=O	1117.2	Standard non polar	33892256
Heptyl acetate	CCCCCCCOC(C)=O	1135.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Heptyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-853410267495be366ea2	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heptyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-f1ad3b37065aca66bd65	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heptyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-3768aad8cf9bcfef7e17	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heptyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-853410267495be366ea2	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heptyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-f1ad3b37065aca66bd65	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heptyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-3768aad8cf9bcfef7e17	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-3031befea55c679f3b9b	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptyl acetate 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl acetate 10V, Positive-QTOF	splash10-0a4i-4900000000-4c506508fb194b3f8fba	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl acetate 20V, Positive-QTOF	splash10-0002-9200000000-b6cab4764269f63e7dfb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl acetate 40V, Positive-QTOF	splash10-052f-9000000000-7295cedbcc8be8b8e347	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl acetate 10V, Negative-QTOF	splash10-0a4i-5900000000-53fd69ade6d5cab88c00	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl acetate 20V, Negative-QTOF	splash10-0a4i-9300000000-f1a4a590bc77d99d27e2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl acetate 40V, Negative-QTOF	splash10-0a4l-9000000000-34670cf673aa57b8e384	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl acetate 10V, Negative-QTOF	splash10-0a4i-8900000000-efa0c7282bc2978c44a9	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-751c810ced394961db30	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl acetate 10V, Positive-QTOF	splash10-0a4i-9000000000-6bbab6cc1e093badd217	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl acetate 20V, Positive-QTOF	splash10-052f-9000000000-2e1e260625ceb4eef117	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl acetate 40V, Positive-QTOF	splash10-0006-9000000000-46c4f9636a0504eabce1	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB008054

KNApSAcK ID

Not Available

Chemspider ID

7867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Heptyl acetate

METLIN ID

Not Available

PubChem Compound

8159

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1003731

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Heptyl acetate (HMDB0031480)

MOL for HMDB0031480 (Heptyl acetate)

3D MOL for HMDB0031480 (Heptyl acetate)

3D SDF for HMDB0031480 (Heptyl acetate)

3D-SDF for HMDB0031480 (Heptyl acetate)

PDB for HMDB0031480 (Heptyl acetate)

3D PDB for HMDB0031480 (Heptyl acetate)

SMILES for HMDB0031480 (Heptyl acetate)

INCHI for HMDB0031480 (Heptyl acetate)

Structure for HMDB0031480 (Heptyl acetate)

3D Structure for HMDB0031480 (Heptyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra