1-(3-Hydroxy-4-methoxyphenyl)ethanone

HCID 95693CAS 6100-74-9

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(C(C)=O)cc1O
InChIKey: YLTGFGDODHXMFB-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Overview

Isoacetovanillone is a member of phenols and a member of methoxybenzenes. It has a role as a metabolite.

Names & identifiers

Preferred name: 1-(3-Hydroxy-4-methoxyphenyl)ethanone
IUPAC: 1-(3-hydroxy-4-methoxyphenyl)ethanone
English name: 4-Methoxy-3-hydroxyacetophenone
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

6100-74-91-(3-Hydroxy-4-methoxyphenyl)ethanone3-Hydroxy-4-methoxyacetophenoneEthanone, 1-(3-hydroxy-4-methoxyphenyl)-NSC-30050286G943O33DTXSID80209872RefChem:94160DTXCID301323633'-Hydroxy-4'-methoxyacetophenoneisoacetovanillone4-Methoxy-3-hydroxyacetophenone

Show more names

NSC 30050ACETOISOVANILLONE(SH)Dioxamine EP Impurity A5-Acetyl-2-methoxyphenol

acetoisovanilloneDiosmin EP Impurity A1-(3-hydroxy-4-methoxyphenyl)ethan-1-oneMFCD001829752-methoxy-5-acetylphenolNSC30050STL573297CS-W002484

Database identifiers

CAS: 6100-74-9
PubChem CID: 95693
DTXSID: DTXSID80209872
ChEBI: CHEBI:67899
UNII: 286G943O33
EC Number: 626-691-4
Nikkaji: J13.303E

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 167

Physicochemical properties

Melting point: 88 · 88-92 °C
Boiling point: 329.9 · 329.9±27.0 °C(Predicted)
Density: 1.158 · 1.158
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 9.15 · 9.15±0.10(Predicted)
color: Off-White to Yellow
Stability: Stable. Incompatible with strong oxidizing agents.
InChI: InChI=1S/C9H10O3/c1-6(10)7-3-4-9(12-2)8(11)5-7/h3-5,11H,1-2H3
InChIKey: YLTGFGDODHXMFB-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(OC)C(O)=C1)C
LogP: 1.373 · 1.373 (est)
FDA UNII: 286 G943O33 · 286G943O33
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · 3
HS Code: 2914390090 · 2914390090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2914390090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

UsesIsoacetovanillone (Diosmin EP Impurity A) is a volatile compound isolated from oak wood. Also a byproduct in the production of Acetovanillone.

UsesIsoacetovanillone is a volatile compound isolated from oak wood. Also a byproduct in the production of Acetovanillone.