butylcyclohexane

• ChemBase ID: 112120
• Molecular Formular: C10H20
• Molecular Mass: 140.2658
• Monoisotopic Mass: 140.15650064
• SMILES: CCCCC1CCCCC1
• Canonical SMILES: CCCCC1CCCCC1
• InChI: InChI=1S/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3
• InChIKey: GGBJHURWWWLEQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butylcyclohexane
• IUPAC Traditional name: butylcyclohexane
• Synonyms: n-BUTYLCYCLOHEXANE; 1-Cyclohexylbutane; Butylcyclohexane; n-Butylcyclohexane; 1-环己基丁烷; 丁基环己烷; 正丁基环己烷

Database IDs

• CAS Number: 1678-93-9
• EC Number: 216-837-1
• MDL Number: MFCD00001530
• Beilstein Number: 1900631
• PubChem SID: 162097204; 24846981
• PubChem CID: 15506

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.288137
• LogD (pH = 7.4): 4.288137
• Log P: 4.288137
• Molar Refractivity: 45.9576 cm^3
• Polarizability: 18.47042 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -75°C; -78 °C(lit.); -78°C
• Boiling Point: 178-180 °C(lit.); 178-180°C; 178-180°C
• Flash Point: 105.8 °F; 41 °C; 50°C(122°F)
• Auto Ignition Point: 475 °F
• Density: 0.818; 0.818 g/ml; 0.818 g/mL at 25 °C(lit.)
• Refractive Index: 1.4410; n20/D 1.441; n20/D 1.441(lit.)
• Vapor Pressure: 2.9 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; R:18
• Safety Statements: S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: ≥99%; ≥99.0% (GC); 99%
• Grade: puriss.
• Linear Formula: CH3(CH2)3C6H11

DETAILS

MP Biomedicals - 05222643

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 110388

Packaging
25, 500 mL in glass bottle