ContaminantDB: CINNAMYL ALCOHOL

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:58:22 UTC

Update Date

2016-10-28 10:02:07 UTC

Accession Number

CHEM005125

Identification

Common Name

CINNAMYL ALCOHOL

Class

Small Molecule

Description

The E (trans) stereoisomer of cinnamyl alcohol.

Contaminant Sources

Cosmetic Chemicals
EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-3-Phenyl-2-propen-1-ol	ChEBI
3-Phenyl-2-propen-1-ol	ChEBI
Styrylcarbinol	ChEBI
(2E)-3-Phenyl-2-propen-1-ol	HMDB
(2E)-3-Phenylprop-2-en-1-ol	HMDB
(e)-Cinnamyl alcohol	HMDB
e-Cinnamic alcohol	HMDB
e-Cinnamyl alcohol	HMDB
3-Phenyl-2-propene-1-ol	MeSH
Cinnamyl alcohol, titanium (4+) salt	MeSH
Cinnamic alcohol	MeSH
3-Phenylprop-2-en-1-ol	MeSH
Cinnamyl alcohol	MeSH
Cinnamyl alcohol, (e)-isomer	MeSH

Chemical Formula

C₉H₁₀O

Average Molecular Mass

134.175 g/mol

Monoisotopic Mass

134.073 g/mol

CAS Registry Number

104-54-1

IUPAC Name

(2E)-3-phenylprop-2-en-1-ol

Traditional Name

cinnamyl alcohol

SMILES

OC\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+

InChI Key

OOCCDEMITAIZTP-QPJJXVBHSA-N

Chemical Taxonomy

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
Styrene
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

cinnamyl alcohol (CHEBI:33227 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.34 g/L	ALOGPS
logP	1.93	ALOGPS
logP	1.82	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	15.62	ChemAxon
pKa (Strongest Basic)	-2.5	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	2	ChemAxon
Refractivity	43.19 m³·mol⁻¹	ChemAxon
Polarizability	15.41 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05qc-9700000000-718fd9691cbd38d42c60	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001l-6900000000-44b04269b7d35e886fb9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002f-9400000000-da49ee491f3478b8fa96	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0036-9400000000-540e90374e70aac0f48b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-0931100000-d1566613e817621550ba	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-1910000000-f620d5e707e1170fdbb6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05qc-9700000000-718fd9691cbd38d42c60	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001l-6900000000-44b04269b7d35e886fb9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002f-9400000000-da49ee491f3478b8fa96	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0036-9400000000-540e90374e70aac0f48b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-0931100000-d1566613e817621550ba	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-1910000000-f620d5e707e1170fdbb6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uyl-4900000000-f5041423af8993736d98	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-010c-9500000000-c3c6821e801767306100	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-1900000000-09cdb433d6c848c26e89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2900000000-c2a8b6fbde5be8d99b16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-9500000000-e0d0b2dcc1928d2290e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-4b79ccedfe3d5be75d78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900000000-71c55132d7ccd6582b5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fr6-9600000000-ce4480c7ad782675bdaa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014l-4900000000-2cab5f77bd64078bc3f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9600000000-06cea44318e246044cfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9100000000-e07a9637961c556fc4c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1900000000-27dd5aba23f62a0bb774	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gbc-3900000000-3b0e7fa691549cea1017	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-016r-9200000000-ce8637df94824e2a6ed6	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum