3,6-dimethyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-2-one

• ChemBase ID: 146782
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: CC1CC=C2C(C(=O)OC2C1)C
• Canonical SMILES: CC1CC=C2C(C1)OC(=O)C2C
• InChI: InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h4,6-7,9H,3,5H2,1-2H3
• InChIKey: NOSVNHVKMHWUAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-2-one
• IUPAC Traditional name: 3,6-dimethyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
• Synonyms: Menthalactone; 薄荷内酯

Database IDs

• CAS Number: 13341-72-5
• EC Number: 236-390-6
• MDL Number: MFCD00209516
• PubChem SID: 162240974; 24901875
• PubChem CID: 59824267
• FEMA ID: 3764
• Flavis Number: 10.036

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.936844
• LogD (pH = 7.4): 1.936844
• Log P: 1.936844
• Molar Refractivity: 46.4174 cm^3
• Polarizability: 18.214201 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-89 °C/25 mmHg(lit.)
• Flash Point: 176 °F; 80 °C
• Density: 1.058 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5(lit.)
• Optical Rotation: [α]20/D -35°, neat
• Organoleptic: cherry; creamy; minty; sweet

Safety Information

• German water hazard class: 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Product Information

• Purity: ≥99%
• Grade: Halal
• Empirical Formula (Hill Notation): C10H14O2

DETAILS

Sigma Aldrich - W376418

Biochem/physiol Actions
Odor at 10%
Taste at 20 ppm
Other Notes
Natural occurrence: Peppermint and penny royal oil, Mentha arvensis.
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle