(5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one

• ChemBase ID: 137404
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: CC1=CC[C@@H](CC1=O)C(C)(C)O
• Canonical SMILES: CC1=CC[C@@H](CC1=O)C(O)(C)C
• InChI: InChI=1S/C10H16O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8,12H,5-6H2,1-3H3/t8-/m0/s1
• InChIKey: DJOOMNLGIUGRKD-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
• IUPAC Traditional name: (5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
• Synonyms: (S)-(+)-Carvone hydrate; (S)-(+)-5-(1-Hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-one; (S)-(+)-香芹酮 水合物; (S)-(+)-5-(1-羟基-1-甲基乙基)-2-甲基-2-环己烯-1-酮

Database IDs

• CAS Number: 60593-11-5
• PubChem SID: 162231667; 24856833
• PubChem CID: 12736466

CALCULATED PROPERTIES

• Acid pKa: 15.041575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5070142
• LogD (pH = 7.4): 1.5070142
• Log P: 1.5070142
• Molar Refractivity: 49.1551 cm^3
• Polarizability: 18.868357 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42 °C(lit.)
• Boiling Point: 157-158 °C/14 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.043 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.507(lit.)
• Optical Rotation: [α]19/D +41°, c = 10 in ethanol

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2810 6.1/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H16O2