ContaminantDB: Sinapyl alcohol

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:12:04 UTC

Update Date

2016-11-09 01:22:24 UTC

Accession Number

CHEM041096

Identification

Common Name

Sinapyl alcohol

Class

Small Molecule

Description

Sinapyl alcohol in which the configuration of the propenyl double bond is E. It is one of the main monolignols.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-Sinapoyl alcohol	ChEBI
Sinapoyl alcohol	ChEBI
(e)-Sinapyl alcohol	ChEBI, HMDB
(e)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propen-1-ol	HMDB
4-(3-Hydroxy-1-propenyl)-2,6-dimethoxy-phenol	HMDB
4-(3-Hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol	HMDB
4-Hydroxy-3,5-dimethoxycinnamyl alcohol	HMDB
Sinapic alcohol	HMDB
Sinapyl alcohol(e)	HMDB
Sinapyl-alcohol	HMDB
Sinapyl alcohol	MeSH
trans-Sinapoyl alcohol	ChEBI

Chemical Formula

C₁₁H₁₄O₄

Average Molecular Mass

210.227 g/mol

Monoisotopic Mass

210.089 g/mol

CAS Registry Number

537-33-7

IUPAC Name

4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol

Traditional Name

sinapyl alcohol

SMILES

COC1=CC(\C=C\CO)=CC(OC)=C1O

InChI Identifier

InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+

InChI Key

LZFOPEXOUVTGJS-ONEGZZNKSA-N

Chemical Taxonomy

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
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organooxygen compound
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

sinapyl alcohol (CHEBI:64557 )
Sinapate derivatives (C02325 )

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	1.15 g/L	ALOGPS
logP	1.36	ALOGPS
logP	1.2	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.1 m³·mol⁻¹	ChemAxon
Polarizability	22.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0ul0-1498000000-f1ff8135d3d6a46d0d5f	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0ul0-1498000000-f1ff8135d3d6a46d0d5f	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0ff0-1963000000-a61969c3a51056cf2757	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-06rl-1591000000-cc313a08a2a4a462462c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-02c6-1910000000-483f5859b80c81006212	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0079-9176000000-a74c5b86187073be58d2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, negative	splash10-0a4i-0090000000-602a2e14b33c30c3e91a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 14V, negative	splash10-00di-0009100000-36f51ff1821919e02dca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 14V, negative	splash10-0006-0900000000-3a73e5daddcd05b7914d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 14V, positive	splash10-03di-0900000000-be9c70dc000fe516c98e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 14V, positive	splash10-002b-0900000000-dd341f985c8717688c86	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 14V, positive	splash10-0a4i-0390000000-23fd3e2b83322f5cbdf7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 3V, positive	splash10-03dl-0900000000-7590f4f1f32763b2765b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, positive	splash10-03dl-0900000000-20d8d646de0bb3774090	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-03di-0900000000-caf158fef19ad3b6bb65	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-03di-0900000000-fb34fca92160edf41737	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-03e9-0900000000-1ab7dc6b13aeb403011b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-0bu0-0900000000-e5d28e66343eef2876db	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-0api-1900000000-a5be2f9ca060395b24fa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 20V, positive	splash10-0api-1900000000-12d11ae51510e9082ac1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 25V, positive	splash10-069r-3900000000-b6fa51093a215d65de96	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 27V, positive	splash10-0690-3900000000-146837c3a0ceff99347f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 30V, positive	splash10-0lfu-6900000000-d563c428d1b44f211377	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 33V, positive	splash10-00ou-9800000000-79fe37355291b2e02ae2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 35V, positive	splash10-0fvl-9700000000-e9c1d0f950c1d9296934	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0960000000-05c3f14530ede23c5f4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-1910000000-e9785ad5d3c4cf38a295	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fri-6900000000-6d2245e76d3fd5d9892a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0390000000-5e2811f643e53b1ae5ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-0930000000-04bca1d7fd2e630f6476	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-3900000000-fe0913e64f24e42bd773	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