Showing Compound [2-(Dimethoxymethyl)-1-heptenyl]benzene (FDB015079)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:38 UTC

Update date

2015-07-20 23:14:39 UTC

Primary ID

FDB015079

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

[2-(Dimethoxymethyl)-1-heptenyl]benzene

Description

[2-(Dimethoxymethyl)-1-heptenyl]benzene belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. [2-(Dimethoxymethyl)-1-heptenyl]benzene is a bland, green, and jasmin tasting compound. Based on a literature review very few articles have been published on [2-(Dimethoxymethyl)-1-heptenyl]benzene.

CAS Number

91-87-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(2-(Dimethoxymethyl)-1-hepten-1-yl)-benzene	HMDB
(2-(Dimethoxymethyl)-1-heptenyl)-benzene	HMDB
(2-(Dimethoxymethyl)-1-heptenyl)benzene	HMDB
1,1-Dimethoxy-2-amyl-3-phenyl-2-propene	HMDB
1,1-Dimethoxy-2-benzylideneheptane	HMDB
2-(Dimethoxymethyl)-1-phenyl-1-heptene	HMDB
alpha-Amyl-beta-phenylacrolein dimethyl acetal	HMDB
alpha-Amylcinnamaldehyde dimethyl acetal	HMDB
alpha-Amylcinnamic aldehyde dimethyl acetal	HMDB
alpha-N-Amylcinnamal dimethylacetal	HMDB
alpha-Pentylcinnamaldehyde dimethyl acetal	HMDB
Amylcinnamaldehyde dimethyl acetal	HMDB
Cinnamaldehyde, alpha-pentyl-, dimethyl acetal	HMDB
FEMA 2062	HMDB
[2-(Dimethoxymethyl)-1-heptenyl]benzene, 9ci	HMDB
[2-(Dimethoxymethyl)-1-heptenyl]benzene, 9CI	db_source
1-Heptene, 2-(dimethoxymethyl)-1-phenyl-	biospider
Alpha-amyl-beta-phenylacrolein dimethyl acetal	biospider
Alpha-amylcinnamaldehyde dimethyl acetal	biospider
Alpha-amylcinnamic aldehyde dimethyl acetal	biospider
Alpha-n-amylcinnamal dimethylacetal	biospider
Alpha-pentylcinnamaldehyde dimethyl acetal	biospider
Benzene, (2-(dimethoxymethyl)-1-hepten-1-yl)-	biospider
Benzene, (2-(dimethoxymethyl)-1-heptenyl)-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0074 g/L	ALOGPS
logP	4.29	ALOGPS
logP	4.76	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	76.41 m³·mol⁻¹	ChemAxon
Polarizability	30.18 Å³	ChemAxon
Number of Rings	1	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

C16H24O2

IUPAC name

[(1Z)-2-(dimethoxymethyl)hept-1-en-1-yl]benzene

InChI Identifier

InChI=1S/C16H24O2/c1-4-5-7-12-15(16(17-2)18-3)13-14-10-8-6-9-11-14/h6,8-11,13,16H,4-5,7,12H2,1-3H3/b15-13-

InChI Key

QCHZKUPVENJLAW-SQFISAMPSA-N

Isomeric SMILES

CCCCC\C(=C\C1=CC=CC=C1)C(OC)OC

Average Molecular Weight

248.3606

Monoisotopic Molecular Weight

248.177630012

Classification

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 77.38%; H 9.74%; O 12.88%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	[2-(Dimethoxymethyl)-1-heptenyl]benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ar3-9440000000-6aff8deb5a1f2128dd0e	Spectrum
Predicted GC-MS	[2-(Dimethoxymethyl)-1-heptenyl]benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	[2-(Dimethoxymethyl)-1-heptenyl]benzene, 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	splash10-0002-2290000000-03450c87e071504d41fc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dm-9220000000-75dd275824768f3efd51	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-38628bf27f7db464f61e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-5045f9e5843d44629239	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006t-0490000000-69669949614df505cb95	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-5910000000-67175a53da4719f33a67	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kv-2970000000-1c3b2e41f204fafcb5a6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9710000000-dcc6f50b58e44f3d1557	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-5a530cc8eead9b595ebb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-015i-1980000000-729e128a774ee669d140	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-1490000000-7753266531a082a0d6b0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-3910000000-dd37a894e601a5cd7304	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

18695230

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6378927

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36221

CRC / DFC (Dictionary of Food Compounds) ID

CWL95-A:JYB73-H

EAFUS ID

195

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

rw1003331

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
bland	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmin	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lemon	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.