(1R,4S,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-2-ene

• ChemBase ID: 152345
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: C[C@H]1C[C@H]2[C@H](C2(C)C)C=C1
• Canonical SMILES: C[C@@H]1C=C[C@@H]2[C@H](C1)C2(C)C
• InChI: InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3/t7-,8-,9+/m1/s1
• InChIKey: LGNSZMLHOYDATP-HLTSFMKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-2-ene
• IUPAC Traditional name: (1R,4S,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-2-ene
• Synonyms: (1R,4S)-4,7,7-Trimethylbicyclo[4.1.0]hept-2-ene; (1S,3S)-trans-4-Carene; (1R,4S)-4,7,7-三甲基二环[4.1.0]庚-2-烯; (1S,3S)-反式-4-蒈烯

Database IDs

• CAS Number: 5208-50-4
• PubChem SID: 162246490; 24853152
• PubChem CID: 16211587

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8453193
• LogD (pH = 7.4): 2.8453193
• Log P: 2.8453193
• Molar Refractivity: 44.9889 cm^3
• Polarizability: 17.495043 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100.4 °F; 38 °C
• Density: 0.856 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.471
• Optical Rotation: [α]20/D -156±3°, neat

Safety Information

• UN Number: 2319
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2319 3/PG 3

Product Information

• Purity: ≥85% (sum of enantiomers, GC)
• Grade: technical
• Empirical Formula (Hill Notation): C10H16