3-Methoxysalicyl alcohol

HCID 78088CAS 4383-05-5

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Basic information

Standard SMILES: COc1cccc(CO)c1O
InChIKey: OSZHSESNQIMXMZ-UHFFFAOYSA-N
Molecular formula: C8H10O3
Average molar mass: 154.165 g/mol
Monoisotopic mass: 154.06299418

Names & identifiers

Preferred name: 3-Methoxysalicyl alcohol
IUPAC: 2-(Hydroxymethyl)-6-methoxyphenol
English name: 2-Hydroxy-3-methoxybenzyl alcohol
Molecular formula: C8H10O3
Molecular weight: 154.16

Names & synonyms

2-VANILLYL ALCOHOLO-VANILLYL ALCOHOLRARECHEM AL BD 0033ortho-vanillyl alcohol3-methoxysalicyl alcohol2-hydroxy-3-methoxybenzylol2-(Hydroxymethyl)-6-methoxyphenol2-HYDROXY-3-METHOXYBENZYL ALCOHOL2-Hydroxy-3-methoxybenzenemethanol2-Hydroxy-3-(hydroxymethyl)anisole

Database identifiers

CAS: 4383-05-5
PubChem CID: 78088
DTXSID: DTXSID80195948
ChEMBL: CHEMBL3786715
UNII: CR6WC34BRQ
EC Number: 224-488-1
Nikkaji: J205.759J

Properties

Physicochemical properties

Melting point: 61 · 61-63 °C (lit.)
Boiling point: 135 °C/0.2 · 135 °C/0.2 mmHg (lit.)
Density: 1.169 · 1.1690 (rough estimate)
refractive index: 1.462 · 1.4620 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 9.93 · 9.93±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C8H10O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,9-10H,5H2,1H3
InChIKey: OSZHSESNQIMXMZ-UHFFFAOYSA-N
SMILES: C1(CO)=CC=CC(OC)=C1O
LogP: 0.543 · 0.543 (est)
CAS DataBase Reference: 4383 · 4383-05-5(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2-Hydroxy-3-methoxybenzyl alcohol(4383-05-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39-36
WGK Germany: 3 · 3
HS Code: 2909500090 · 2909500090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2909500090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses2-Hydroxy-3-methoxybenzyl alcohol was employed as substrate, to investigate in vitro substrate specificity of UDP-glucose:p-hydroxymandelonitrile-O-glucosyltransferase from Sorghum bicolor (UGT85B1).