2,3-dimethylheptane

• ChemBase ID: 107149
• Molecular Formular: C9H20
• Molecular Mass: 128.2551
• Monoisotopic Mass: 128.15650064
• SMILES: CCCCC(C)C(C)C
• Canonical SMILES: CCCCC(C(C)C)C
• InChI: InChI=1S/C9H20/c1-5-6-7-9(4)8(2)3/h8-9H,5-7H2,1-4H3
• InChIKey: WBRFDUJXCLCKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylheptane
• IUPAC Traditional name: heptane, 2,3-dimethyl-
• Synonyms: 2,3-DIMETHYLHHEPTANE; 2,3-Dimethylheptane; 2,3-二甲基庚烷

Database IDs

• CAS Number: 3074-71-3
• MDL Number: MFCD00048819
• PubChem SID: 24866444; 162088324
• PubChem CID: 26375

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.149745
• LogD (pH = 7.4): 4.149745
• Log P: 4.149745
• Molar Refractivity: 43.1064 cm^3
• Polarizability: 17.36981 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140 °C(lit.)
• Flash Point: 195.8 °F; 91 °C
• Density: 0.726 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.409(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)3CH(CH3)CH(CH3)2

DETAILS

MP Biomedicals - 05202733

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 422630

Packaging
1 g in glass bottle