propan-2-ylcyclohexane

• ChemBase ID: 110115
• Molecular Formular: C9H18
• Molecular Mass: 126.23922
• Monoisotopic Mass: 126.14085058
• SMILES: CC(C)C1CCCCC1
• Canonical SMILES: CC(C1CCCCC1)C
• InChI: InChI=1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
• InChIKey: GWESVXSMPKAFAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-ylcyclohexane
• IUPAC Traditional name: isopropylcyclohexane
• Synonyms: 2-Cyclohexylpropane; Hexahydrocumene; Isopropylcyclohexane; ISOPROPYLCYCLOHEXANE; 2-环己基丙烷; 六氢枯烯; 异丙基环己烷

Database IDs

• CAS Number: 696-29-7
• EC Number: 211-792-4
• MDL Number: MFCD00001480
• Beilstein Number: 1900472
• PubChem SID: 162095765; 24895963
• PubChem CID: 12763

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.686019
• LogD (pH = 7.4): 3.686019
• Log P: 3.686019
• Molar Refractivity: 41.3042 cm^3
• Polarizability: 16.623379 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -95°C
• Boiling Point: 155 °C(lit.); 155°C
• Flash Point: 35 °C; 95 °F
• Density: 0.802 g/ml; 0.802 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.441; n20/D 1.441(lit.)
• Vapor Pressure: 9.9 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3295
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-65; R:18
• Safety Statements: 62; S:9-16-29
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H304
• GHS Precautionary statements: P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 3

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: purum
• Linear Formula: C6H11CH(CH3)2

DETAILS

MP Biomedicals - 05213789

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I21904

Packaging
5 mL in glass bottle