(3R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-1-ene

• ChemBase ID: 152263
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• 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/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9-10H,1,5,7H2,2-3H3/t9-,10-/m0/s1
• InChIKey: TWCNAXRPQBLSNO-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-1-ene
• IUPAC Traditional name: (3R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-1-ene
• Synonyms: (+)-p-Mentha-2,8-diene; (3R,6R)-3-Isopropenyl-6-methylcyclohexene; (1R)-(+)-trans-Isolimonene; (+)-对薄荷-2,8-二烯; (3R,6R)-3-异丙烯基-6-甲基环己烯; (1R)-(+)-反式-异柠檬烯

Database IDs

• CAS Number: 5113-87-1
• EC Number: 225-843-3
• MDL Number: MFCD00042629
• Beilstein Number: 2073245
• PubChem SID: 24881064; 162246408
• PubChem CID: 78790

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2634704
• LogD (pH = 7.4): 3.2634704
• Log P: 3.2634704
• Molar Refractivity: 46.7469 cm^3
• Polarizability: 18.013159 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165-166 °C(lit.)
• Flash Point: 102.2 °F; 39 °C
• Density: 0.83 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.47(lit.)
• Optical Rotation: [α]20/D +212±5°, c = 10% in ethanol

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 1169
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-51/53
• Safety Statements: 61
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1169 3/PG 3

Product Information

• Purity: ≥95.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C10H16