1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene

• ChemBase ID: 152529
• Molecular Formular: C15H22
• Molecular Mass: 202.33518
• Monoisotopic Mass: 202.1721507
• SMILES: Cc1ccc(cc1)[C@@]1(CCCC1(C)C)C
• Canonical SMILES: Cc1ccc(cc1)[C@]1(C)CCCC1(C)C
• InChI: InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1
• InChIKey: SLKPBCXNFNIJSV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene
• IUPAC Traditional name: cuparene
• Synonyms: (R)-1-(p-Tolyl)-1,2,2-trimethylcyclopentane; (+)-Cuparene; 花侧柏烯; 叩巴烯

Database IDs

• CAS Number: 16982-00-6
• EC Number: 241-061-5
• MDL Number: MFCD00043118
• Beilstein Number: 2326949
• PubChem SID: 24857053; 162246674
• PubChem CID: 86895

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.044201
• LogD (pH = 7.4): 5.044201
• Log P: 5.044201
• Molar Refractivity: 66.1886 cm^3
• Polarizability: 26.103096 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 275 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.937 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.523
• Optical Rotation: [α]20/D +64±2°, neat

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C15H22

DETAILS

Sigma Aldrich - 28255

Packaging
1 mL in glass bottle