(1S,4R,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane

• ChemBase ID: 158305
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: CC(=C)[C@@H]1CC[C@]2([C@@H](C1)O2)C
• Canonical SMILES: CC(=C)[C@@H]1CC[C@]2([C@@H](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+/m1/s1
• InChIKey: CCEFMUBVSUDRLG-BBBLOLIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane
• IUPAC Traditional name: (+)-trans-limonene oxide
• Synonyms: (+)-trans-p-Mentha-1,8-diene 1,2-epoxide; (1S,2R,4R)-4-Isopropenyl-1-methyl-1-cyclohexene 1,2-epoxide; (1S,4R)-1,2-Epoxy-p-menth-8-ene; (+)-trans-Limonene 1,2-epoxide; (+)-反式-对-薄荷-1,8-二烯 1,2-环氧化物; (1S,2R,4R)-4-异丙烯基-1-甲基-1-环己烯 1,2-环氧化物; (1S,4R)-1,2-环氧-对-薄荷-8-烯; (+)-反式-柠檬烯 1,2-环氧化物

Database IDs

• CAS Number: 6909-30-4
• MDL Number: MFCD16652609
• Beilstein Number: 80940
• PubChem SID: 162252441; 24882193
• PubChem CID: 449290

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

• Flash Point: 149 °F; 65 °C
• Density: 0.930 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.466
• Optical Rotation: [α]20/D +90±2°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (sum of enantiomers, GC)
• Grade: analytical standard, for terpene analysis
• Empirical Formula (Hill Notation): C10H16O