Showing Compound alpha-Amylcinnamyl formate (FDB015064)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:37 UTC

Update date

2015-07-20 23:14:21 UTC

Primary ID

FDB015064

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

alpha-Amylcinnamyl formate

Description

alpha-Amylcinnamyl formate, also known as a-amylcinnamyl formic 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 formate is a sweet, green, and herbal tasting compound. Based on a literature review very few articles have been published on alpha-Amylcinnamyl formate.

CAS Number

7493-79-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2Z)-2-(Phenylmethylidene)heptyl formic acid	Generator
1-Heptanol, 2-(phenylmethylene)-, formate	HMDB
1-Heptanol, 2-benzylidene-, formate	HMDB
2-(Phenylmethylene)-1-heptyl formate	HMDB
2-(Phenylmethylene)heptyl formate	HMDB
2-Benzylidene-1-heptyl formate	HMDB
a-Amylcinnamyl formate	Generator
a-Amylcinnamyl formic acid	Generator
alpha-Amyl-beta-phenylacryl isovalerate	HMDB
Alpha-amyl-beta-phenylacryl isovalerate	biospider

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0059 g/L	ALOGPS
logP	4.62	ALOGPS
logP	4.23	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-6.8	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	70.54 m³·mol⁻¹	ChemAxon
Polarizability	27.56 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

C15H20O2

IUPAC name

(2Z)-2-(phenylmethylidene)heptyl formate

InChI Identifier

InChI=1S/C15H20O2/c1-2-3-5-10-15(12-17-13-16)11-14-8-6-4-7-9-14/h4,6-9,11,13H,2-3,5,10,12H2,1H3/b15-11-

InChI Key

AWNFWGNFOOJDNO-PTNGSMBKSA-N

Isomeric SMILES

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

Average Molecular Weight

232.3181

Monoisotopic Molecular Weight

232.146329884

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

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Property	Value	Reference
Boiling Point	Not Available
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 77.55%; H 8.68%; O 13.77%	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	alpha-Amylcinnamyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4u-9700000000-a0b8be2f416e5a13ec1c	Spectrum
Predicted GC-MS	alpha-Amylcinnamyl formate, 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	splash10-001r-3980000000-89c64c5d884fadc99a5d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-7910000000-4081e6d1a67dfdc43357	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052g-9400000000-dca31e947d29142a4422	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-e3460f5975b698594186	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-6390000000-99c19c0ed44223b0d829	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9410000000-7fb6916b37c86dbd3c32	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0900000000-e376a207bf742c443976	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-3900000000-8e5e68f74f0aaef5d76b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9700000000-724c0c739e8a64e48775	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-dbad7c6fafdfa6c59e02	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9520000000-550e3f2a48533cd4622d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-3900000000-2b1d0777f94f870bf6c8	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4940526

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6435834

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36206

CRC / DFC (Dictionary of Food Compounds) ID

JXY07-U:JYB16-S

EAFUS ID

198

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

rw1003351

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