CAS 7417-21-2 3,4-Dimethoxyphenethyl alcohol (HCID 81911)

Substructure search Find similar structures

Basic information

CAS: 7417-21-2
Standard SMILES: COc1ccc(CCO)cc1OC
InChIKey: SRQAJMUHZROVHW-UHFFFAOYSA-N
Molecular formula: C10H14O3
Average molar mass: 182.22 g/mol
Monoisotopic mass: 182.09429431

Names & identifiers

Preferred name: 3,4-Dimethoxyphenethyl alcohol
IUPAC: 2-(3,4-dimethoxyphenyl)ethanol
English name: 2-(3,4-Dimethoxyphenyl)ethanol
Molecular formula: C10H14O3
Molecular weight: 182.22

Names & synonyms

2-(3,4-Dimethoxyphenyl)ethanol3,4-Dimethoxyphenethyl alcohol7417-21-23,4-DimethoxyphenethanolBenzeneethanol, 3,4-dimethoxy-Phenethyl alcohol, 3,4-dimethoxy-1-(2-Hydroxyethyl)-3,4-dimethoxybenzeneAI3-39210EINECS 231-032-5NSC 1792023,4-Dimethoxy-.beta.-phenethyl alcoholDTXSID80225138

Show more names

AKOS 222-313,4-DimethoxyphenetHomoveratryl alcohol2-(3,4-DimethoxyphenDopamine Impurity 51Dopamine Impurity 503,4-dimethoxybenzenethanol3,4-dimethoxybenzeneethanol

Ethanol, 2-(3,4-dimethoxyphenyl)NSC 101852RefChem:91183DTXCID801476293,4-Dimethoxy-beta-phenethyl alcohol231-032-5SRQAJMUHZROVHW-UHFFFAOYSA-N2-(3,4-Dimethoxyphenyl)Ethan-1-Ol

Database identifiers

CAS: 7417-21-2
PubChem CID: 81911
DTXSID: DTXSID80225138
EC Number: 231-032-5
Nikkaji: J45.948H

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 138

Physicochemical properties

Melting point: 46 · 46-49 °C(lit.)
Boiling point: 172 · 172-174 °C17 mm Hg(lit.)
Density: 1.0966 · 1.0966 (rough estimate)
refractive index: 1.488 · 1.4880 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
pka: 14.8 · 14.80±0.10(Predicted)
color: Light yellow
BRN: 909742 · 909742
InChI: InChI=1S/C10H14O3/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7,11H,5-6H2,1-2H3
InChIKey: SRQAJMUHZROVHW-UHFFFAOYSA-N
SMILES: C1(CCO)=CC=C(OC)C(OC)=C1
CAS DataBase Reference: 7417 · 7417-21-2(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3,4-Dimethoxyphenethyl alcohol(7417-21-2)

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 90.5% (38 of 42) of all reports.

Not Classified

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationStatus: Active Update: 13-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17683

Hazard Classes and CategoriesNot Classified

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29094990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25-36-26
Storage Class: 11 - Combustible Solids
Hazard statements: H317-H319
REACH Registrations: Active
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses2-(3,4-Dimethoxyphenyl)ethanol (Homoveratryl alcohol) was used as a model compound in the delignification mechanism studies of Mn(III)-substituted polyoxometalates (MSP).