1-(3-Hydroxy-4-methoxyphenyl)ethanone
Basic information
- CAS
6100-74-9- 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
acetoisovanillone1-(3-hydroxy-4-methoxyphenyl)ethan-1-oneDiosmin EP Impurity AMFCD001829752-methoxy-5-acetylphenolAcetovanillone Sodium SaltNSC30050STL573297
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 Ų
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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.
Preparation methods
PreparationPreparation by saponification of 3-acetoxy-4-methoxy-acetophenone (90%) (59%).
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Isoacetovanillone is a member of phenols and a member of methoxybenzenes. It has a role as a metabolite.
Related reactions
17 records
Compound notes
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