2-methyl-2-propylpropane-1,3-diol

• ChemBase ID: 107926
• Molecular Formular: C7H16O2
• Molecular Mass: 132.20074
• Monoisotopic Mass: 132.11502975
• SMILES: CCCC(C)(CO)CO
• Canonical SMILES: CCCC(CO)(CO)C
• InChI: InChI=1S/C7H16O2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3
• InChIKey: JVZZUPJFERSVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-propylpropane-1,3-diol
• IUPAC Traditional name: 2-methyl-2-propylpropane-1,3-diol
• Synonyms: 2,2-Bis(hydroxymethyl)pentane; 2-Methyl-2-propyl-1,3-propanediol; NSC 26233; 2-Methyl-2-propyl-1,3-propanediol; 2-METHYL-2-n-PROPYL-1,3-PROPANEDIOL; 2-methyl-2-propylpropane-1,3-diol; 2,2-双(羟甲基)戊烷; 2-甲基-2-丙基-1,3-丙二醇

Database IDs

• CAS Number: 78-26-2
• EC Number: 201-099-5
• MDL Number: MFCD00004696
• Beilstein Number: 1734432
• PubChem SID: 24897167; 162094041
• PubChem CID: 66220

CALCULATED PROPERTIES

• Acid pKa: 14.747742
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7120931
• LogD (pH = 7.4): 0.7120931
• Log P: 0.7120931
• Molar Refractivity: 37.3803 cm^3
• Polarizability: 14.86285 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Low Melting Solid
• Melting Point: 56-59°C; 57-59 °C(lit.); 58 - 60°C
• Boiling Point: 230 °C/753 mmHg(lit.)
• Flash Point: 130 °C; 266 °F
• Hydrophobicity(logP): 0.819

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: CH3C(CH2OH)2CH2CH2CH3

DETAILS

MP Biomedicals - 05205487

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M75209

Packaging
25 g in poly bottle

Toronto Research Chemicals - M320590

A intermediate in the synthesis of Carisoprodol.