Showing Compound alpha-Amylcinnamyl isovalerate (FDB015063)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:37 UTC

Update date

2015-07-20 23:14:19 UTC

Primary ID

FDB015063

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

alpha-Amylcinnamyl isovalerate

Description

alpha-Amylcinnamyl isovalerate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on alpha-Amylcinnamyl isovalerate.

CAS Number

7493-80-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
a-Amylcinnamyl isovalerate	Generator
a-Amylcinnamyl isovaleric acid	Generator
alpha-Amylcinnamyl isovaleric acid	Generator
Α-amylcinnamyl isovalerate	Generator
Α-amylcinnamyl isovaleric acid	Generator
2-(Phenylmethylene)heptyl 3-methylbutanoate	HMDB
2-Benzylidene-1-heptyl isovalerate	HMDB
2-Benzylideneheptyl isovalerate	HMDB
alpha-Amyl-beta-phenylacryl 3-methylbutanoate	HMDB
alpha-Amylcinnamyl isovalerianate	HMDB
alpha-Pentylcinnamyl isovalerate	HMDB
Butanoic acid, 3-methyl-, 2-(phenylmethylene)heptyl ester	HMDB
FEMA 2067	HMDB
Isovaleric acid, beta-pentylcinnamyl ester	HMDB
(2Z)-2-(Phenylmethylidene)heptyl 3-methylbutanoic acid	Generator
Alpha-amylcinnamyl isovalerate	biospider
Alpha-amylcinnamyl isovalerianate	biospider
Alpha-pentylcinnamyl isovalerate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.00099 g/L	ALOGPS
logP	5.87	ALOGPS
logP	5.71	ChemAxon
logS	-5.5	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	10	ChemAxon
Refractivity	88.81 m³·mol⁻¹	ChemAxon
Polarizability	35.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C19H28O2

IUPAC name

(2Z)-2-(phenylmethylidene)heptyl 3-methylbutanoate

InChI Identifier

InChI=1S/C19H28O2/c1-4-5-7-12-18(14-17-10-8-6-9-11-17)15-21-19(20)13-16(2)3/h6,8-11,14,16H,4-5,7,12-13,15H2,1-3H3/b18-14-

InChI Key

RNKTVAMGERKTEZ-JXAWBTAJSA-N

Isomeric SMILES

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

Average Molecular Weight

288.4244

Monoisotopic Molecular Weight

288.20893014

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Benzenoid
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 79.12%; H 9.78%; O 11.09%	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	alpha-Amylcinnamyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4r-9210000000-6125da8cc84c15a2bbfb	Spectrum
Predicted GC-MS	alpha-Amylcinnamyl isovalerate, 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	splash10-000i-6690000000-91565fb9e14affbdb656	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9410000000-9eae2515e3c9c2be757c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9200000000-70315fce65cd0a00a839	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-6190000000-5f5c05c317b5aaeebb86	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f8i-9650000000-14a3b4015adb2a930b9c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pir-9400000000-ad3a67b9c334eeaab1f0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udr-2980000000-147fd0eb03d083553045	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uei-9520000000-be8d55e2ddccbdb11d56	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9700000000-0ce588a9715cad0d67d8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0900000000-806db1f171d07c38f247	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9700000000-e6ecc19408af2d09625f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9700000000-c9a1a97f35ddbd4ec746	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4940527

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6435835

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36205

CRC / DFC (Dictionary of Food Compounds) ID

JXY07-U:JYB15-R

EAFUS ID

132

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

rw1003381

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
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tobacco	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.