2,3-dimethylpentane

• ChemBase ID: 109990
• Molecular Formular: C7H16
• Molecular Mass: 100.20194
• Monoisotopic Mass: 100.12520051
• SMILES: CCC(C)C(C)C
• Canonical SMILES: CCC(C(C)C)C
• InChI: InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3
• InChIKey: WGECXQBGLLYSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylpentane
• IUPAC Traditional name: 2,3-dimethylpentane
• Synonyms: 2,3-Dimethylpentane; 2,3-DIMETHYLPENTANE; 2,3-二甲基戊烷

Database IDs

• CAS Number: 565-59-3
• EC Number: 209-280-0
• MDL Number: MFCD00009337
• Beilstein Number: 1718734
• PubChem SID: 24865708; 24893524; 162095381
• PubChem CID: 11260

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

• Apperance: Liquid
• Melting Point: -135°C
• Boiling Point: 89-90 °C(lit.); 89-90°C; 90°C
• Flash Point: 19.4 °F; -6°C(21°F); -7 °C
• Auto Ignition Point: 639 °F
• Density: 0.690; 0.695 g/mL at 25 °C(lit.); 0.699 g/ml
• Refractive Index: 1.3920; n20/D 1.392; n20/D 1.392(lit.)
• Vapor Pressure: 2.35 psi ( 37.7 °C)
• Vapor Density: 3.45 (vs air)

Safety Information

• RTECS: SA0428000
• 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; 9-61; 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-H400-H410-H315-H336
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P273-P301 + P310-P331
• 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); 97%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C2H5CH(CH3)CH(CH3)2

DETAILS

MP Biomedicals - 05213295

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D173207

Packaging
5, 25, 100 g in glass bottle