2,3-Dimethoxybenzyl alcohol

HCID 79738CAS 5653-67-8

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cccc(CO)c1OC
InChIKey: CRLBBOBKCLYCJK-UHFFFAOYSA-N
Molecular formula: C9H12O3
Average molar mass: 168.19 g/mol
Monoisotopic mass: 168.07864424

Names & identifiers

Preferred name: 2,3-Dimethoxybenzyl alcohol
IUPAC: (2,3-dimethoxyphenyl)methanol
English name: 2,3-Dimethoxybenzyl alcohol
Molecular formula: C9H12O3
Molecular weight: 168.19

Names & synonyms

2,3-Dimethoxybenzyl alcohol5653-67-8Benzenemethanol, 2,3-dimethoxy-EINECS 227-099-5AI3-20629DTXSID20205090NSC 87568NSC 403220RefChem:81802DTXCID20127581227-099-5CRLBBOBKCLYCJK-UHFFFAOYSA-N

Show more names

2,3-dimethoxy benzyl alchohol2-VERATRYL ALCOHOLRARECHEM AL BD 0023LABOTEST-BB LT020045362,3-DimethoxybenzylAlcohol>2,3-Dimethoxybenzyl alcohol,99%

InChI=1/C9H12O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5,10H,6H2,1-2H(2,3-Dimethoxyphenyl)methanolo-Veratryl alcoholMFCD000046122,3-Dimethoxybenzenemethanol2,3-Dimethoxybenzylic AlcoholCS-Z00272,3-Dimethoxybenzyl alcohol, 99%

Database identifiers

CAS: 5653-67-8
PubChem CID: 79738
DTXSID: DTXSID20205090
UNII: 67HS6Y2X2R
EC Number: 227-099-5
Nikkaji: J149.880K

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 127

Physicochemical properties

Melting point: 48 · 48-51 °C(lit.)
Boiling point: 138 · 138-142 °C10 mm Hg(lit.)
Density: 1.1322 · 1.1322 (rough estimate)
refractive index: 1.547 · 1.5470 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
pka: 14.16 · 14.16±0.10(Predicted)
form: Crystalline Solid
color: White to light beige
InChI: InChI=1S/C9H12O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5,10H,6H2,1-2H3
InChIKey: CRLBBOBKCLYCJK-UHFFFAOYSA-N
SMILES: C1(CO)=CC=CC(OC)=C1OC
LogP: 0.645 · 0.645 (est)
CAS DataBase Reference: 5653 · 5653-67-8(CAS DataBase Reference)
FDA UNII: 67 HS6Y2X2R · 67HS6Y2X2R
NIST Chemistry Reference: 2 · 2,3-Dimethoxybenzyl alcohol(5653-67-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25-36/37-26
WGK Germany: 3 · 3
HS Code: 29094980 · 29094980
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory InformationBenzenemethanol, 2,3-dimethoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29094980
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-36/37-26
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses2,3-Dimethoxybenzylic Alcohol, is a substituted benzaldehyde, which has been shown to have Antimicrobial activity.

Uses2,3-Dimethoxybenzyl alcohol has been used to study the solvent isotope effect (D2O versus H2O) on photomethanolysis efficiency and on fluorescence intensity.