(4S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane

• ChemBase ID: 149706
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: CC(=C)[C@H]1CCC2(C(C1)O2)C
• Canonical SMILES: CC(=C)[C@H]1CCC2(C(C1)O2)C
• InChI: InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m0/s1
• InChIKey: CCEFMUBVSUDRLG-IDKOKCKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane
• IUPAC Traditional name: (4S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane
• Synonyms: (-)-Limonene oxide, mixture of cis and trans; (-)-氧化柠檬烯（顺反异构体混合物）

Database IDs

• MDL Number: MFCD00074837
• PubChem SID: 24853060; 162243868
• PubChem CID: 10953718

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3190312
• LogD (pH = 7.4): 2.3190312
• Log P: 2.3190312
• Molar Refractivity: 45.2408 cm^3
• Polarizability: 18.148024 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113-114 °C/50 mmHg(lit.)
• Flash Point: 150.8 °F; 66 °C
• Density: 0.929 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4664(lit.)
• Optical Rotation: [α]21/D -69°, neat

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Optical Purity: ee: 99% (GLC)
• Empirical Formula (Hill Notation): C10H16O

DETAILS

Sigma Aldrich - 218332

Packaging
50 g in glass bottle