3-hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropanoate

• ChemBase ID: 296098
• Molecular Formular: C10H20O4
• Molecular Mass: 204.2634
• Monoisotopic Mass: 204.13615912
• SMILES: CC(C)(CO)COC(=O)C(C)(C)CO
• Canonical SMILES: OCC(COC(=O)C(CO)(C)C)(C)C
• InChI: InChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3
• InChIKey: SZCWBURCISJFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropanoate
• IUPAC Traditional name: 3-hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropanoate
• Synonyms: 3-Hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropionate; Hydroxypivalic acid neopentyl glycol ester; 2,2-Dimethyl-3-hydroxypropionic acid neopentyl glycol ester; 2,2-二甲基-3-羟基丙酸新戊二醇酯

Database IDs

• CAS Number: 1115-20-4
• EC Number: 214-222-2
• MDL Number: MFCD00059597
• PubChem SID: 180681629
• PubChem CID: 14218

CALCULATED PROPERTIES

• Acid pKa: 14.665852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7828465
• LogD (pH = 7.4): 0.78284645
• Log P: 0.7828465
• Molar Refractivity: 52.8069 cm^3
• Polarizability: 21.1932 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50°C
• Boiling Point: 292°C
• Flash Point: 161°C(322°F)
• Density: 1.01

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 41
• Safety Statements: 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305+P351+P338-P310