2,2-diethylpropane-1,3-diol

• ChemBase ID: 108188
• Molecular Formular: C7H16O2
• Molecular Mass: 132.20074
• Monoisotopic Mass: 132.11502975
• SMILES: CCC(CC)(CO)CO
• Canonical SMILES: CCC(CO)(CO)CC
• InChI: InChI=1S/C7H16O2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3
• InChIKey: XRVCFZPJAHWYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethylpropane-1,3-diol
• IUPAC Traditional name: 2,2-diethyl-1,3-propanediol
• Synonyms: 2,2-Diethyl-1,3-propanediol; 2,2-DIETHYL-1,3-PROPANEDIOL; 2,2-二乙基-1,3-丙二醇

Database IDs

• CAS Number: 115-76-4
• EC Number: 204-103-3
• MDL Number: MFCD00004695
• PubChem SID: 162094060; 24893312
• PubChem CID: 8284

CALCULATED PROPERTIES

• Acid pKa: 14.740186
• 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

• Melting Point: 59-61 °C(lit.)

Safety Information

• RTECS: TY5250000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36; R:22
• Safety Statements: 26; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: HOCH2C(C2H5)2CH2OH

DETAILS

MP Biomedicals - 05206392

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D100005

Packaging
100, 500 g in poly bottle