(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one

• ChemBase ID: 90437
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: O=C1C[C@H](CC=C1C)C(=C)C
• Canonical SMILES: CC(=C)[C@H]1CC=C(C(=O)C1)C
• InChI: InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1
• InChIKey: ULDHMXUKGWMISQ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
• IUPAC Traditional name: carvone, (+)-
• Synonyms: (S)-(+)-Carvone; (S)-(+)-5-Isopropenyl-2-methyl-2-cyclohexenone; (S)-(+)-p-Mentha-6,8-dien-2-one; (+)-Carvone; (S)-(+)-Carvone; (S)-5-Isopropenyl-2-methyl-2-cyclohexenone; p-Mentha-6,8-dien-2-one; D-Carvone; (S)-(+)-Carvone; (+)-Carvone; (S)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enone; (+)-香芹酮; (S)-(+)-香芹酮; (S)-5-异丙烯基-2-甲基-2-环己烯酮; 葛缕醇; 右旋香芹酮; (S)-(+)-香芹酮; (S)-5-异丙烯基-2-甲基-2-环已烯酮; (+)-香芹酮

Database IDs

• CAS Number: 2244-16-8
• EC Number: 218-827-2
• MDL Number: MFCD00062997
• Beilstein Number: 2042970
• Merck Index: 141874
• PubChem SID: 162077245; 24900949; 24867255; 24853187
• PubChem CID: 16724
• FEMA ID: 2249
• Council of Europe Number: 146
• Flavis Number: 7.146

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5525293
• LogD (pH = 7.4): 2.5525293
• Log P: 2.5525293
• Molar Refractivity: 47.1735 cm^3
• Polarizability: 18.023672 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 228-230 °C(lit.); 228-230°C; 96-98 °C/10 mmHg(lit.); 98°C/10mm
• Flash Point: 208.4 °F; 93°C(199°F); 98 °C
• Density: 0.959; 0.96 g/mL at 25 °C(lit.); 0.960 g/mL at 20 °C(lit.)
• Refractive Index: 1.4980; n20/D 1.497(lit.); n20/D 1.499
• Optical Rotation: [α]20/D +61±2°, neat; [α]23/D +54°, neat; +59 (neat)
• Organoleptic: caraway

Safety Information

• Storage Warning: Irritant
• RTECS: OS8670000
• German water hazard class: 1
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%; ≥98.5% (sum of enantiomers, GC); 95+%; 96%
• Grade: analytical standard, for terpene analysis; Kosher
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H14O

DETAILS

Sigma Aldrich - 435759

Packaging
25 mL in poly bottle
5 mL in glass bottle

Sigma Aldrich - W224928

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum