Showing Compound alpha-Amylcinnamyl acetate (FDB015065)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:38 UTC

Update date

2015-07-20 23:14:23 UTC

Primary ID

FDB015065

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

alpha-Amylcinnamyl acetate

Description

alpha-Amylcinnamyl acetate, also known as a-amylcinnamyl acetic acid, 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. alpha-Amylcinnamyl acetate is a balsam, chocolate, and cinnamyl tasting compound. Based on a literature review very few articles have been published on alpha-Amylcinnamyl acetate.

CAS Number

7493-78-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
a-Amylcinnamyl acetate	Generator
a-Amylcinnamyl acetic acid	Generator
alpha-Amylcinnamyl acetic acid	Generator
Α-amylcinnamyl acetate	Generator
Α-amylcinnamyl acetic acid	Generator
(2Z)-2-Pentyl-3-phenyl-2-propenyl acetate	HMDB
1-Heptanol, 2-(phenylmethylene)-, 1-acetate	HMDB
1-Heptanol, 2-(phenylmethylene)-, acetate	HMDB
1-Heptanol, 2-benzylidene-, acetate	HMDB
1-Heptanol, 2-benzylidene-, acetate (8ci)	HMDB
2-(Phenylmethylene)-1-heptanol acetate	HMDB
2-(Phenylmethylene)-1-heptyl acetate	HMDB
2-(Phenylmethylene)heptyl acetate	HMDB
2-Benzylidene-1-heptanol acetate	HMDB
2-Benzylidene-1-heptyl acetate	HMDB
alpha-Amyl-beta-phenylacryl acetate	HMDB
alpha-N-Amyl cinnamyl acetate	HMDB
alpha-N-Amyl-beta-phenylacryl acetate	HMDB
alpha-Pentyl cinnamyl acetate	HMDB
alpha-Pentylcinnamyl acetate	HMDB
Amyl cinnamic acetate	HMDB
Cinnamyl alcohol, alpha-pentyl-, acetate	HMDB
FEMA 2064	HMDB
(2Z)-2-(Phenylmethylidene)heptyl acetic acid	Generator
α-amylcinnamyl acetate	biospider
α-n-amyl cinnamyl acetate	biospider
α-n-amyl-β-phenylacryl acetate	biospider
α-pentyl cinnamyl acetate	biospider
1-Heptanol, 2-benzylidene-, acetate (8CI)	biospider
Alpha-amyl-beta-phenylacryl acetate	biospider
Alpha-amylcinnamyl acetate	biospider
Alpha-n-amyl-beta-phenylacryl acetate	biospider
Alpha-pentyl cinnamyl acetate	biospider
Alpha-pentylcinnamyl acetate	biospider
Cinnamyl alcohol, α-pentyl-, acetate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	4.94	ALOGPS
logP	4.28	ChemAxon
logS	-5	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	8	ChemAxon
Refractivity	75.03 m³·mol⁻¹	ChemAxon
Polarizability	29.54 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

C16H22O2

IUPAC name

(2Z)-2-(phenylmethylidene)heptyl acetate

InChI Identifier

InChI=1S/C16H22O2/c1-3-4-6-11-16(13-18-14(2)17)12-15-9-7-5-8-10-15/h5,7-10,12H,3-4,6,11,13H2,1-2H3/b16-12-

InChI Key

CMJSVJIGLBDCME-VBKFSLOCSA-N

Isomeric SMILES

CCCCC\C(COC(C)=O)=C\C1=CC=CC=C1

Average Molecular Weight

246.3447

Monoisotopic Molecular Weight

246.161979948

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
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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 78.01%; H 9.00%; O 12.99%	DFC
Melting Point	Not Available
Boiling Point	Bp2 125-128°	DFC
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	d204 1	DFC
Refractive Index	n20D 1.5356	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	alpha-Amylcinnamyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9400000000-fbf48ebdd44e8ba6da2e	Spectrum
Predicted GC-MS	alpha-Amylcinnamyl 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	splash10-000b-3890000000-99858d5e1889476f6350	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-7910000000-50b2ff7915da83ef250f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-979dc80f98f5f6b042f4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3090000000-718d2f4ae8e6a4cc11e7	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-9250000000-bc46b9b0ddfa7c880d1a	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9310000000-fe9fbf40ae595b8f1310	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000b-0950000000-48e940a6e45d5e8db938	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ko-4900000000-1967f087529a3394aa0d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-6900000000-2687ccf51ba88b04ec4b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9440000000-2c4e021725ac092e4b54	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9200000000-1074fe4d982f62b4722d	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4522166

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5371723

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36207

CRC / DFC (Dictionary of Food Compounds) ID

JXY07-U:JYB17-T

EAFUS ID

196

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

rw1012531

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
floral	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.
chocolate	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leather	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cinnamyl	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.