3,3-dimethylpentane

• ChemBase ID: 139866
• Molecular Formular: C7H16
• Molecular Mass: 100.20194
• Monoisotopic Mass: 100.12520051
• SMILES: CCC(C)(C)CC
• Canonical SMILES: CCC(CC)(C)C
• InChI: InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3
• InChIKey: AEXMKKGTQYQZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylpentane
• IUPAC Traditional name: 3,3-dimethylpentane
• Synonyms: 3,3-Dimethylpentane; 3,3-二甲基戊烷

Database IDs

• CAS Number: 562-49-2
• EC Number: 209-230-8
• MDL Number: MFCD00009322
• Beilstein Number: 1696854
• PubChem SID: 24847373; 162234114
• PubChem CID: 11229

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2736354
• LogD (pH = 7.4): 3.2736354
• Log P: 3.2736354
• Molar Refractivity: 33.8309 cm^3
• Polarizability: 13.67605 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -135 °C(lit.); -135°C
• Boiling Point: 86 °C(lit.); 86°C
• Flash Point: 19.4 °F; -6°C(21°F); -7 °C
• Density: 0.69; 0.693 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.392(lit.)
• Vapor Pressure: 2.77 psi ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 3295; UN1206
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-38-50/53-65-67
• Safety Statements: 9-16-29-33-60-61-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• Explode Limits: ~7 %
• GHS Hazard statements: H225-H304-H315-H336-H410; H225-H304-H400-H410-H315-H336
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P273-P301 + P310-P331-P501
• 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 2

Product Information

• Purity: 99%
• Linear Formula: CH3CH2C(CH3)2CH2CH3

DETAILS

Sigma Aldrich - 118451

Packaging
1, 5 g in ampule