2,4-dimethylpentane

• ChemBase ID: 107332
• Molecular Formular: C7H16
• Molecular Mass: 100.20194
• Monoisotopic Mass: 100.12520051
• SMILES: CC(C)CC(C)C
• Canonical SMILES: CC(CC(C)C)C
• InChI: InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3
• InChIKey: BZHMBWZPUJHVEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylpentane
• IUPAC Traditional name: 2,4-dimethylpentane
• Synonyms: 2,4-DIMETHYLPENTANE; Diisopropylmethane; 2,4-Dimethylpentane; 2,4-二甲基戊烷

Database IDs

• CAS Number: 108-08-7
• EC Number: 203-548-0
• MDL Number: MFCD00008945
• Beilstein Number: 1696855
• PubChem SID: 162093196; 24893525; 24865713
• PubChem CID: 7907

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2606075
• LogD (pH = 7.4): 3.2606075
• Log P: 3.2606075
• Molar Refractivity: 33.9044 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

• Melting Point: -119°C; -123 °C(lit.); ca -123°C
• Boiling Point: 79-80°C; 80 °C(lit.); 81°C
• Flash Point: -12°C(10°F); 19.4 °F; -7 °C
• Density: 0.670; 0.673 g/mL at 25 °C(lit.); 0.677 g/ml
• Refractive Index: 1.3820; n20/D 1.381; n20/D 1.381(lit.)
• Vapor Pressure: 3.29 psi ( 37.7 °C)
• Vapor Density: 3.48 (vs air)

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 3295; UN1206
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-38-50/53-65-67; R:11-38-50/53-65-67
• Safety Statements: 9-16-29-33-60-61-62; S:9-16-29-33-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• Explode Limits: ~7 %
• GHS Hazard statements: H225-H304-H315-H336-H400; 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; 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: ≥99.0% (GC); 98+%; 99%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)2CHCH2CH(CH3)2

DETAILS

MP Biomedicals - 05203358

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D173401

Packaging
5, 25 g in glass bottle