(3R,6S)-3-methyl-6-(propan-2-yl)cyclohex-1-ene

• ChemBase ID: 158087
• Molecular Formular: C10H18
• Molecular Mass: 138.24992
• Monoisotopic Mass: 138.14085058
• SMILES: C[C@@H]1CC[C@H](C=C1)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@H](C=C1)C(C)C
• InChI: InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8-10H,5,7H2,1-3H3/t9-,10-/m0/s1
• InChIKey: WHNGPXQYYRWQAS-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,6S)-3-methyl-6-(propan-2-yl)cyclohex-1-ene
• IUPAC Traditional name: (+)-2-p-menthene
• Synonyms: (3S,6R)-3-Isopropyl-6-methylcyclohexene; (+)-trans-p-Menth-2-ene; (3S,6R)-3-异丙基-6-甲基环己烯; (+)-反式-对-薄荷-2-烯

Database IDs

• CAS Number: 5113-93-9
• MDL Number: MFCD01862899
• Beilstein Number: 2037958
• PubChem SID: 162252223; 24846461
• PubChem CID: 6431933

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6111162
• LogD (pH = 7.4): 3.6111162
• Log P: 3.6111162
• Molar Refractivity: 46.9694 cm^3
• Polarizability: 18.241005 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55-56 °C/12 mmHg(lit.)
• Flash Point: 118.4 °F; 48 °C
• Density: 0.811 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.450
• Optical Rotation: [α]20/D +127.5±1°, 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: ≥98.5% (sum of enantiomers, GC)
• Grade: analytical standard, for terpene analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18