propylcyclohexane

• ChemBase ID: 111869
• Molecular Formular: C9H18
• Molecular Mass: 126.23922
• Monoisotopic Mass: 126.14085058
• SMILES: CCCC1CCCCC1
• Canonical SMILES: CCCC1CCCCC1
• InChI: InChI=1S/C9H18/c1-2-6-9-7-4-3-5-8-9/h9H,2-8H2,1H3
• InChIKey: DEDZSLCZHWTGOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propylcyclohexane
• IUPAC Traditional name: N-propylcyclohexane
• Synonyms: n-PROPYLCYCLOHEXANE; Propylcyclohexane; 正丙基环己烷

Database IDs

• CAS Number: 1678-92-8
• EC Number: 216-836-6
• MDL Number: MFCD00013770
• PubChem SID: 24847045; 162098169
• PubChem CID: 15505

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8435683
• LogD (pH = 7.4): 3.8435683
• Log P: 3.8435683
• Molar Refractivity: 41.3566 cm^3
• Polarizability: 16.623379 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -95°C
• Boiling Point: 155 °C(lit.); 156°C
• Flash Point: 35 °C; 95 °F
• Auto Ignition Point: 478 °F
• Density: 0.793 g/mL at 25 °C(lit.); 0.794 g/ml
• Refractive Index: n20/D 1.436(lit.)
• Vapor Pressure: 8.7 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10; R:18
• Safety Statements: 16-29-33; S:9-16-29
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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%
• Linear Formula: C6H11CH2CH2CH3

DETAILS

MP Biomedicals - 05221451

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 111856

Packaging
25, 100 g in glass bottle