2,2-dimethylpentane

• ChemBase ID: 111920
• Molecular Formular: C7H16
• Molecular Mass: 100.20194
• Monoisotopic Mass: 100.12520051
• SMILES: CCCC(C)(C)C
• Canonical SMILES: CCCC(C)(C)C
• InChI: InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3
• InChIKey: CXOWYJMDMMMMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 590-35-2
• EC Number: 209-680-5
• MDL Number: MFCD00009404
• Beilstein Number: 1730757
• PubChem SID: 24846998; 162097326; 24865536
• PubChem CID: 11542

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

• Melting Point: -124°C
• Boiling Point: 78 °C/743 mmHg(lit.); 79°C
• Flash Point: 15.8 °F; -9 °C
• Density: 0.674 g/ml; 0.674 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.382(lit.); n20/D 1.383

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• 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
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• Explode Limits: ~8.3 %
• GHS Hazard statements: H225-H304-H315-H336-H400; H225-H304-H315-H336-H410
• GHS Precautionary statements: 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%; ≥99.0% (GC)
• Grade: purum
• Linear Formula: CH3CH2CH2C(CH3)3

DETAILS

MP Biomedicals - 05221712

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 110671

Packaging
5, 10 g in ampule