Showing Compound salicyl alcohol (FDB031162)

Record Information

Version

1.0

Creation date

2015-05-07 21:11:27 UTC

Update date

2019-11-26 03:22:10 UTC

Primary ID

FDB031162

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

salicyl alcohol

Description

Salicyl alcohol, also known as saligenin or 2-hydroxybenzyl alcohol, is a member of the class of compounds known as benzyl alcohols. Benzyl alcohols are organic compounds containing the phenylmethanol substructure. Salicyl alcohol is soluble (in water) and a very weakly acidic compound (based on its pKa). Salicyl alcohol can be synthesized from phenol and benzyl alcohol. Salicyl alcohol can also be synthesized into salicin. Salicyl alcohol can be found in a number of food items such as red huckleberry, rye, jerusalem artichoke, and ceylon cinnamon, which makes salicyl alcohol a potential biomarker for the consumption of these food products. Salicyl alcohol (saligenin) is precursor of salicylic acid and is formed from salicin by enzymatic hydrolysis by Salicyl-alcohol beta-D-glucosyltransferase or by acid hydrolysis .

CAS Number

90-01-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-(Hydroxymethyl)phenol	ChEBI
2-Hydroxybenzyl alcohol	ChEBI
2-Methylol phenol	HMDB
2-Monomethylolphenol	HMDB
O-Hydroxybenzyl alcohol	HMDB
Salicyl alcohol	MeSH
Salicyl alcohol, (ar)-isomer	HMDB
Salicyl alcohol, disodium salt	HMDB
Salicyl alcohol, monosodium salt	HMDB
Saligenin	ChEBI

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	67.7 g/L	ALOGPS
logP	0.4	ALOGPS
logP	0.9	ChemAxon
logS	-0.26	ALOGPS
pKa (Strongest Acidic)	9.92	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.85 m³·mol⁻¹	ChemAxon
Polarizability	12.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H8O2

IUPAC name

2-(hydroxymethyl)phenol

InChI Identifier

InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2

InChI Key

CQRYARSYNCAZFO-UHFFFAOYSA-N

Isomeric SMILES

OCC1=C(O)C=CC=C1

Average Molecular Weight

124.1372

Monoisotopic Molecular Weight

124.0524295

Classification

Description

Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyl alcohols

Direct Parent

Benzyl alcohols

Alternative Parents

Substituents

Benzyl alcohol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic primary alcohol (CHEBI:16464 )
hydroxybenzyl alcohol (CHEBI:16464 )
a small molecule (CPD-173 )

Ontology

No ontology term

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	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
GC-MS	salicyl alcohol, non-derivatized, GC-MS Spectrum	splash10-054k-1930000000-f8172fe371c17c74ba94	Spectrum
GC-MS	salicyl alcohol, non-derivatized, GC-MS Spectrum	splash10-054k-1930000000-f8172fe371c17c74ba94	Spectrum
Predicted GC-MS	salicyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05fv-9600000000-4b83c8fac9165343d720	Spectrum
Predicted GC-MS	salicyl alcohol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fmi-9820000000-764178277b32a178f19d	Spectrum
Predicted GC-MS	salicyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-05fr-0900000000-8830e8db8fe9e6fc2cff	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0900000000-26796fdc9610ea856527	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2900000000-def588b8f7c1a2eba3a6	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdi-9300000000-ec394c5392261ee22353	2015-05-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1900000000-d7edee8f33d4463aca0a	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-7900000000-f516d939b84e1234ef9a	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-43ab8019010e4f0e942b	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-2900000000-6d392cc36741f85addec	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-8900000000-acdbc06ff746a237eaab	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvi-9000000000-85b945b4c4c6044e65c6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006x-9800000000-3d5053269318518fc789	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-4900000000-39a17328b495f62bd398	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00r6-9200000000-4f70aa55c8e8f60072f6	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

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

Not Available

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound salicyl alcohol (FDB031162)

Structure for FDB031162 (salicyl alcohol)