1-(2-hydroxy-5-methylphenyl)propan-1-one

• ChemBase ID: 140897
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: CCC(=O)c1cc(ccc1O)C
• Canonical SMILES: CCC(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C10H12O2/c1-3-9(11)8-6-7(2)4-5-10(8)12/h4-6,12H,3H2,1-2H3
• InChIKey: CXZJBPYDVCLMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-5-methylphenyl)propan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-5-methylphenyl)propan-1-one
• Synonyms: 2′-Hydroxy-5′-methylpropiophenone; 1-(2-羟基-5-甲基苯基)-1-丙酮

Database IDs

• CAS Number: 938-45-4
• EC Number: 213-342-2
• MDL Number: MFCD01098830
• PubChem SID: 162235135; 24884652
• PubChem CID: 70311

CALCULATED PROPERTIES

• Acid pKa: 10.485811
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0912807
• LogD (pH = 7.4): 3.0909314
• Log P: 3.0912852
• Molar Refractivity: 48.1098 cm^3
• Polarizability: 18.271282 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.070 g/mL at 25 °C
• Refractive Index: n20/D 1.545

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H12O2

DETAILS

Sigma Aldrich - 663719

Packaging
1, 10 g in glass bottle