Showing Compound Coniferyl alcohol (FDB015496)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:52 UTC

Update date

2019-11-26 03:11:42 UTC

Primary ID

FDB015496

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Coniferyl alcohol

Description

Coniferyl alcohol is an intermediate in biosynthesis of eugenol and of stilbene and coumarin. Gum benzoin contains significant amount of coniferyl alcohol and its esters.; Coniferyl alcohol is an organic compound. This colourless crystalline solid is a phytochemical, one of the monolignols. It is synthetized via the phenylpropanoid biochemical pathway. When copolymerized with related aromatic compounds, coniferyl alcohol forms lignin or lignans. [HMDB]. Coniferyl alcohol is found in many foods, some of which are canada blueberry, eggplant, winged bean, and flaxseed.

CAS Number

458-35-5

Structure

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

Synonyms

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Search:

Synonym	Source
(e) 3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-ol	HMDB
(Z)-Coniferyl alcohol	ChEMBL
3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-ol	db_source
3-(4-Hydroxy-3-methoxyphenyl)allyl alcohol	biospider
4-((1e)-3-Hydroxy-1-propenyl)-2-methoxyphenol	HMDB
4-(3-Hydroxy-1-propenyl)-2-methoxy-phenol	HMDB
4-(3-Hydroxy-1-propenyl)-2-methoxyphenol	ChEBI
4-(3-Hydroxy-1-propenyl)-2-methoxyphenol, 9CI	db_source
4-[(1E)-3-Hydroxy-1-propenyl]-2-methoxyphenol	biospider
4-[(1e)-3-Hydroxyprop-1-en-1-yl]-2-methoxyphenol	HMDB

Showing 1 to 10 of 22 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.78 g/L	ALOGPS
logP	1.51	ALOGPS
logP	1.35	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.98	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.64 m³·mol⁻¹	ChemAxon
Polarizability	18.98 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H12O3

IUPAC name

4-[(1Z)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol

InChI Identifier

InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2-

InChI Key

JMFRWRFFLBVWSI-IHWYPQMZSA-N

Isomeric SMILES

[H]\C(CO)=C(/[H])C1=CC(OC)=C(O)C=C1

Average Molecular Weight

180.2005

Monoisotopic Molecular Weight

180.07864425

Classification

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Cinnamyl alcohol
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:86596 )
methoxybenzene (CHEBI:86596 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp3 163-165°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	pKa1 9.54 (25°)	DFC
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 66.65%; H 6.71%; O 26.64%	DFC
Melting Point	Mp 78° (74-75°)	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Coniferyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0w2j-0900000000-4ed727af0bc239227923	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0900000000-786f39468f83e72f765e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-1900000000-ad266ba4d191e43214b3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0lzi-7900000000-e74e02e2d05d03236e9b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-364a74211397b4742466	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-0900000000-c561bb4a95480c72c4d9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053u-3900000000-1a442d3f09bb64e59063	2016-08-03	View Spectrum