Showing Compound (±)-6-Methyl-5-hepten-2-yl acetate (FDB001329)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:55 UTC

Update date

2015-07-20 21:39:47 UTC

Primary ID

FDB001329

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(±)-6-Methyl-5-hepten-2-yl acetate

Description

(±)-6-Methyl-5-hepten-2-yl 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) (±)-6-Methyl-5-hepten-2-yl acetate is a fruity tasting compound. Based on a literature review a significant number of articles have been published on (±)-6-Methyl-5-hepten-2-yl acetate.

CAS Number

19162-00-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(±)-6-methyl-5-hepten-2-yl acetic acid	Generator
1,5-Dimethylhex-4-enyl acetate	HMDB
5-Hepten-2-ol, 6-methyl-, 2-acetate	HMDB
5-Hepten-2-ol, 6-methyl-, acetate	HMDB
6-Methyl-5-hepten-2-ol, acetate	HMDB
6-Methylhept-5-en-2-yl acetic acid	Generator

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.99 g/L	ALOGPS
logP	3.69	ALOGPS
logP	2.43	ChemAxon
logS	-2.2	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	5	ChemAxon
Refractivity	50.31 m³·mol⁻¹	ChemAxon
Polarizability	20.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H18O2

IUPAC name

6-methylhept-5-en-2-yl acetate

InChI Identifier

InChI=1S/C10H18O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3

InChI Key

ZAKWGQOSOHQPJA-UHFFFAOYSA-N

Isomeric SMILES

CC(CCC=C(C)C)OC(C)=O

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

Classification

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

Not Available

Ontology

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp9 78°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 70.55%; H 10.66%; O 18.80%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(±)-6-Methyl-5-hepten-2-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00kf-9100000000-0adefa0852d2cd262516	Spectrum
Predicted GC-MS	(±)-6-Methyl-5-hepten-2-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(±)-6-Methyl-5-hepten-2-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0229-1900000000-2b816afa3fed78ab3d0a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-5900000000-06569d4a32b444464d99	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03xu-9200000000-fed0ffadeac1a8a6b343	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-1900000000-7208e6550a58e6f0bc5c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-5900000000-0d5603e6949a963df02f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9500000000-be8be160ce20ebee67c4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08fr-9500000000-eaae868048e68c878e39	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-812f4cf18067dd60c077	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-c7cf854096dabe02eab6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ar0-3900000000-04fa28c215c2e2717fc0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9200000000-c3553bf5b13b140bc283	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-29c03a259cd32427b1c7	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

79344

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

87947

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30031

CRC / DFC (Dictionary of Food Compounds) ID

DDP89-D:BZM24-T

EAFUS ID

2353

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1451811

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Showing 1 to 1 of 1 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound (±)-6-Methyl-5-hepten-2-yl acetate (FDB001329)

Structure for FDB001329 ((±)-6-Methyl-5-hepten-2-yl acetate)