(benzyloxy)methanol (CED0037067)

Record Information

Version

1.0

Creation Date

2016-06-03 10:57:20 UTC

Update Date

2026-08-24 11:36:38 UTC

Accession Number

CHEM043474

Identification

Common Name

(benzyloxy)methanol

Class

Small Molecule

Description

(benzyloxy)methanol belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This organic compound has the formula C8H10O2 and an average molecular weight of 138.17 g/mol. Industrially, (benzyloxy)methanol is utilized as a preservative. It has been recorded as being released from two sources: household items, specifically credit card holders, and agriculture and land management via pesticides. Recorded exposure routes for this compound include oral and inhalation.

Contaminant Type

Pesticide

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Benzylhemiformal	MeSH
(Phenylmethoxy)methanol	MeSH
Phenylmethoxymethanol	MeSH

Chemical Formula

C₈H₁₀O₂

Average Molecular Mass

138.166 g/mol

Monoisotopic Mass

138.068 g/mol

CAS Registry Number

14548-60-8

IUPAC Name

(benzyloxy)methanol

Traditional Name

(benzyloxy)methanol

SMILES

OCOCC1=CC=CC=C1

InChI Identifier

InChI=1S/C8H10O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

InChI Key

PETXWIMJICIQTQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Hemiacetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	20.5 g/L	ALOGPS
logP	0.9	ALOGPS
logP	1.27	ChemAxon
logS	-0.83	ALOGPS
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	38.73 m³·mol⁻¹	ChemAxon
Polarizability	15.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000f-7900000000-46ad1014f36c1b6e9696	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9200000000-5656852574d8ff54c2eb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-eb68c947cd74ea63dad0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002r-6900000000-e9ae1c71636c71c50d99	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9500000000-f3e2f675d8054b36d5e4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-e3917527183fd4aadfe1	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1557.0	Log mg/kg	[880:2800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
7	Pesticides	Agriculture & land management	Not Available
490		Personal care & cosmetics	Not Available
572	Credit Card Holders	Household items	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
625	Racing Sports	Recreation & sports surfaces	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	p-hydroxybenzoate hydroxylase	P00438	Pseudomonas fluorescens	Predicted (SEA)	5.99439
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	191.431
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	402.558
Click to view 3D structure	Amine oxidase [flavin-containing] B	P19643	Rattus norvegicus	Predicted (SEA)	43.6734
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	247.171
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	23.9776
Click to view 3D structure	Alanine--glyoxylate aminotransferase	P21549	Humans	Predicted (SEA)	1.32344
Click to view 3D structure	Excitatory amino acid transporter 4	O35921	Rattus norvegicus	Predicted (SEA)	1.32344
Click to view 3D structure	Cruzipain	P25779	Trypanosoma cruzi	Predicted (SEA)	76.4479
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	55.1951
Click to view 3D structure	Pantothenate kinase, putative	Q8ILP4	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	8.17417
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	385.509
Click to view 3D structure	Nucleic acid dioxygenase ALKBH1	Q13686	Humans	Predicted (SEA)	14.0907
Click to view 3D structure	Mast cell carboxypeptidase A	P15088	Humans	Predicted (SEA)	16.8933
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	323.152
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	1051.2
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	97.4672
Click to view 3D structure	GIM-1 protein	Q704V1	Pseudomonas aeruginosa	Predicted (SEA)	6.38364
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	306.648
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	139.272
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	216.577
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	637.897
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	1836.54
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	144.722
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21396	Rattus norvegicus	Predicted (SEA)	66.1718