Showing Compound alpha-Pentylcinnamyl alcohol (FDB015024)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:36 UTC

Update date

2015-07-20 23:13:46 UTC

Primary ID

FDB015024

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

alpha-Pentylcinnamyl alcohol

Description

2-Benzylidene-1-heptanol, also known as 2-pentylcinnamic alcohol, belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. 2-Benzylidene-1-heptanol is an alcohol, floral, and jasmine tasting compound. Based on a literature review very few articles have been published on 2-Benzylidene-1-heptanol.

CAS Number

101-85-9

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
(2E)-2-Pentyl-3-phenyl-2-propen-1-ol	HMDB
(2e)-2-Pentyl-3-phenyl-2-propen-1-ol	HMDB
2-(Phenylmethylene)-1-heptanol	HMDB
2-(Phenylmethylene)-1-heptanol, 9ci	HMDB
2-(Phenylmethylene)-1-heptanol, 9CI	db_source
2-Amyl-3-phenyl-2-propen-1-ol	HMDB
2-Benzylidene-1-heptanol	manual
2-Benzylideneheptanol	HMDB
2-Pentyl-3-phenyl-2-propen-1-ol	HMDB
2-Pentyl-3-phenylprop-2-en-1-ol	HMDB

Showing 1 to 10 of 20 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.03 g/L	ALOGPS
logP	4.18	ALOGPS
logP	3.84	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	15.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	65.88 m³·mol⁻¹	ChemAxon
Polarizability	25.41 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

C14H20O

IUPAC name

(2Z)-2-(phenylmethylidene)heptan-1-ol

InChI Identifier

InChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3/b14-11-

InChI Key

LIPHCKNQPJXUQF-KAMYIIQDSA-N

Isomeric SMILES

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

Average Molecular Weight

204.308

Monoisotopic Molecular Weight

204.151415262

Classification

Description

Belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamyl alcohols

Sub Class

Not Available

Direct Parent

Cinnamyl alcohols

Alternative Parents

Substituents

Cinnamyl alcohol
Fatty alcohol
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Biological:

Plant

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	Bp5 141-143°	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	Not Available
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-Pentylcinnamyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052f-9800000000-39c22485f0759841fe2f	Spectrum
Predicted GC-MS	alpha-Pentylcinnamyl alcohol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0pic-9230000000-1565902d1fb7f17e8f48	Spectrum
Predicted GC-MS	alpha-Pentylcinnamyl alcohol, 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	splash10-0a4r-2960000000-5748d117223bd287ba93	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052u-7910000000-452746094af9fb064d08	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-3658f2428047985a0080	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0390000000-44fe74fc19ac0f7c4e0a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uk9-1950000000-8f23cd43f307455268eb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-8900000000-4835160c0492b35dba7c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-3890000000-2a5712ea77ed55cd2f58	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9700000000-82eb507c26121cbcc796	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mo-9500000000-b96c769155989e88764f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udr-1890000000-756eb5461592fa7e4dd6	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-3490000000-8c36b54d6f08625b5cf0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-7900000000-4e9beea3b9bf8f7825f3	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

20122674

ChEMBL ID

CHEMBL3182479

KEGG Compound ID

Not Available

Pubchem Compound ID

6076971

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36170

CRC / DFC (Dictionary of Food Compounds) ID

JXY07-U:JXY07-U

EAFUS ID

197

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

rw1030791

SuperScent ID

5368491

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
alcohol	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
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.
jasmine	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.