2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-one

• ChemBase ID: 147189
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: CC1CCC(CC1=O)C(=C)C
• Canonical SMILES: CC(=C)C1CCC(C(=O)C1)C
• InChI: InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3
• InChIKey: AZOCECCLWFDTAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-one
• IUPAC Traditional name: dihydrocarvone
• Synonyms: p-Menth-8-en-2-one; D-Dihydrocarvone, mixture of isomers; (2R,5R)-5-Isopropenyl-2-methylcyclohexanone; (+)-Dihydrocarvone; (+)-Dihydrocarvone, mixture of isomers; 2-甲基-5-(1-甲基乙烯基)环己酮; 顺式二氢香芹酮; (2R,5R)-5-异丙烯基-2-甲基环己酮; (+)-二氢香芹酮; (+)-二氢香芹酮，异构体混合物

Database IDs

• CAS Number: 5524-05-0; 7764-50-3
• EC Number: 226-872-4; 231-857-0
• MDL Number: MFCD00001636
• Beilstein Number: 2044615
• PubChem SID: 24863161; 24853056; 24901783; 162241380
• PubChem CID: 24473
• FEMA ID: 3565
• Council of Europe Number: 11703
• Flavis Number: 7.128

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7021415
• LogD (pH = 7.4): 2.7021415
• Log P: 2.7021415
• Molar Refractivity: 46.2976 cm^3
• Polarizability: 18.259748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-88 °C/6 mmHg(lit.)
• Flash Point: 102 °C; 177.8 °F; 215.6 °F; 81 °C
• Density: 0.926 g/mL at 25 °C(lit.); 0.928 g/mL at 20 °C(lit.); 0.929 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.471; n20/D 1.471(lit.); n20/D 1.472(lit.)
• Vapor Pressure: 0.06 mmHg ( 20 °C)
• Vapor Density: 5.2 (vs air)
• Optical Rotation: [α]20/D +16°, neat; [α]20/D +20±2°, neat; [α]22/D +17°, neat
• Organoleptic: herbaceous; minty

Safety Information

• RTECS: OT0305000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2; 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥98% (GC); 98%
• Grade: analytical standard; FG; Kosher; NI
• Compostion: iso-(+)-dihydrocarvone, ~20%; n-(+)-dihydrocarvone, ~77%
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H16O

DETAILS

Sigma Aldrich - W356506

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

Sigma Aldrich - 218286

Packaging
25 g in glass bottle

Sigma Aldrich - 37275

Packaging
25 mL in glass bottle