2-butyl-2-ethylpropane-1,3-diol

• ChemBase ID: 146514
• Molecular Formular: C9H20O2
• Molecular Mass: 160.2539
• Monoisotopic Mass: 160.14632988
• SMILES: CCCCC(CC)(CO)CO
• Canonical SMILES: CCCCC(CO)(CO)CC
• InChI: InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3
• InChIKey: DSKYSDCYIODJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-2-ethylpropane-1,3-diol
• IUPAC Traditional name: 2-butyl-2-ethylpropane-1,3-diol
• Synonyms: 2-Butyl-2-ethyl-1,3-propanediol; 2-Butyl-2-ethyl-1,3-propanediol; 2-Ethyl-2-butyl-1,3-propanediol; 2-丁基-2-乙基-1,3-丙二醇; 2-丁基-2-乙基-1,3-丙二醇; 2-乙基-2-丁基-1,3-丙二醇

Database IDs

• CAS Number: 115-84-4
• EC Number: 204-111-7
• MDL Number: MFCD00004697
• PubChem SID: 162240709; 24848527; 24899074
• PubChem CID: 61038

CALCULATED PROPERTIES

• Acid pKa: 14.739711
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6012305
• LogD (pH = 7.4): 1.6012304
• Log P: 1.6012305
• Molar Refractivity: 46.5823 cm^3
• Polarizability: 18.543177 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-44 °C(lit.)
• Boiling Point: 178 °C/50 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• RTECS: TY3605000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Grade: analytical standard
• Packaging: ampule of 1000 mg
• Linear Formula: HOCH2C[(CH2)3CH3](C2H5)CH2OH

DETAILS

Sigma Aldrich - 142476

Packaging
10, 100, 500 g in glass bottle