1,3-bis(propan-2-yl)cyclohexane

• ChemBase ID: 295692
• Molecular Formular: C12H24
• Molecular Mass: 168.31896
• Monoisotopic Mass: 168.18780077
• SMILES: CC(C)C1CCCC(C1)C(C)C
• Canonical SMILES: CC(C1CCCC(C1)C(C)C)C
• InChI: InChI=1S/C12H24/c1-9(2)11-6-5-7-12(8-11)10(3)4/h9-12H,5-8H2,1-4H3
• InChIKey: WDTCMYUFBNCSKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propan-2-yl)cyclohexane
• IUPAC Traditional name: 1,3-diisopropylcyclohexane
• Synonyms: 1,3-Diisopropylcyclohexane, cis + trans; 1,3-二异丙基环己烷,顺式+反式

Database IDs

• CAS Number: 7045-70-7
• MDL Number: MFCD00019365
• PubChem SID: 180681223
• PubChem CID: 522382

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7046256
• LogD (pH = 7.4): 4.7046256
• Log P: 4.7046256
• Molar Refractivity: 55.0024 cm^3
• Polarizability: 22.164503 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 205-207°C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97+%