4'-Hydroxy-3',5'-dimethylacetophenone

HCID 36581

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 5325-04-2
Standard SMILES: CC(=O)c1cc(C)c(O)c(C)c1
InChIKey: MUWPKXVVEOGKNO-UHFFFAOYSA-N
Molecular formula: C10H12O2
Average molar mass: 164.2 g/mol
Monoisotopic mass: 164.08372962

Names & identifiers

Preferred name: 4'-Hydroxy-3',5'-dimethylacetophenone
IUPAC: 1-(4-hydroxy-3,5-dimethylphenyl)ethanone
English name: 3,5-Dimethyl-4-hydroxyacetophenone
Molecular formula: C10H12O2
Molecular weight: 164.2

Names & synonyms

4'-Hydroxy-3',5'-dimethylacetophenoneRefChem:506138628-048-35325-04-23,5-Dimethyl-4-hydroxyacetophenone1-(4-hydroxy-3,5-dimethylphenyl)ethanone3',5'-Dimethyl-4'-hydroxyacetophenone1-(4-hydroxy-3,5-dimethylphenyl)ethan-1-oneMFCD001955742,6-dimethyl-4-acetylphenol4-acetyl-2,6-dimethylphenolEthanone, 1-(4-hydroxy-3,5-dimethylphenyl)-

Show more names

1-(3,5-Dimethyl-4-hydroxyphenyl)ethan-1-oneJR-8713, 4'-Hydroxy-3',5'-dimethylacetophenone, 97%4′-Hydroxy-3′,5′-dimethylacetophenone, CAS 5325-04-2

NSC-109AKOS000299722E776024 inverted exclamation marka-Hydroxy-3 inverted exclamation marka,5 inverted exclamation marka-dimethylacetophenoneNSC109SEH7JYU4DM1-(4-hydroxy-3,5-dimethyl-phenyl)ethanoneSCHEMBL1644952

Database identifiers

CAS: 5325-04-2
PubChem CID: 36581
DTXSID: DTXSID10275388
UNII: SEH7JYU4DM
EC Number: 628-048-3
Nikkaji: J790.416I

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 165

Physicochemical properties

Melting point: 151 · 151-155 °C (lit.)
Boiling point: 314.9 · 314.9±37.0 °C(Predicted)
Density: 1.08 · 1.080±0.06 g/cm3(Predicted)
pka: 8.88 · 8.88±0.23(Predicted)
form: powder
color: BEIGE
InChI: 1S/C10H12O2/c1-6-4-9(8(3)11)5-7(2)10(6)12/h4-5,12H,1-3H3
InChIKey: MUWPKXVVEOGKNO-UHFFFAOYSA-N
SMILES: CC(=O)c1cc(C)c(O)c(C)c1
FDA UNII: 7 JYU4DM · SEH7JYU4DM
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 · 26-36
WGK Germany: 3 · 3
HS Code: 2914500090 · 2914500090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2914500090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
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

Preparation methods · 1 item

PreparationPreparation by Fries rearrangement of 2,6-dimethylphenyl acetate, with aluminium chloride, without solvent at 120–140°,in nitrobenzene at r.t. (75%) or in nitromethane, first at 0°, then at 50° for 48 h under argon atmosphere (61%) with aluminium bromide without solvent at 130° (71%).