3-chloro-3-methylpentane

• ChemBase ID: 145985
• Molecular Formular: C6H13Cl
• Molecular Mass: 120.62042
• Monoisotopic Mass: 120.0705781
• SMILES: CCC(C)(CC)Cl
• Canonical SMILES: CCC(CC)(Cl)C
• InChI: InChI=1S/C6H13Cl/c1-4-6(3,7)5-2/h4-5H2,1-3H3
• InChIKey: SGWJUIFOPCZXMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-3-methylpentane
• IUPAC Traditional name: pentane, 3-chloro-3-methyl-
• Synonyms: 3-Chloro-3-methylpentane; 3-氯-3-甲基戊烷

Database IDs

• CAS Number: 918-84-3
• MDL Number: MFCD00000819
• PubChem SID: 162240185; 24858356
• PubChem CID: 136701

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9350193
• LogD (pH = 7.4): 2.9350193
• Log P: 2.9350193
• Molar Refractivity: 34.1659 cm^3
• Polarizability: 13.595832 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-116 °C/760 mmHg(lit.)
• Flash Point: 48.2 °F; 9 °C
• Density: 0.885 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.421(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 97%
• Linear Formula: CH3C(C2H5)2Cl

DETAILS

Sigma Aldrich - 304255

Packaging
25 g in glass bottle