2,2,4-trimethylpentane-1,3-diol

• ChemBase ID: 112792
• Molecular Formular: C8H18O2
• Molecular Mass: 146.22732
• Monoisotopic Mass: 146.13067982
• SMILES: CC(C)C(O)C(C)(C)CO
• Canonical SMILES: OCC(C(C(C)C)O)(C)C
• InChI: InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3
• InChIKey: JCTXKRPTIMZBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethylpentane-1,3-diol
• IUPAC Traditional name: 2,2,4-trimethylpentane-1,3-diol
• Synonyms: 2,2,4-TRIMETHYL PENTANEDIOL-1,3; 2,2,4-Trimethyl-1,3-pentanediol; 2,2,4-Trimethylpentane-1,3-diol; 2,2,4-三甲基-1,3-戊二醇; 2,2,4-三甲基-1,3-戊烷二醇

Database IDs

• CAS Number: 144-19-4
• EC Number: 205-619-1
• MDL Number: MFCD00004681
• Beilstein Number: 1698098
• PubChem SID: 162097696; 24859650
• PubChem CID: 8946

CALCULATED PROPERTIES

• Acid pKa: 14.354184
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1270261
• LogD (pH = 7.4): 1.127026
• Log P: 1.1270261
• Molar Refractivity: 41.5927 cm^3
• Polarizability: 16.702343 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-53 °C; 50-53 °C(lit.); 50-53°C; 52°C
• Boiling Point: 228°C; 232 °C(lit.); 232°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.928 g/ml; 0.937

Safety Information

• RTECS: SA1400000
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22; 36/37/38; R:22
• Safety Statements: 26-37/39; 36; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (GC); 94%; 95+%; 97%
• Grade: purum
• Quality: crystallized
• Linear Formula: (CH3)2CHCH(OH)C(CH3)2CH2OH

DETAILS

MP Biomedicals - 05225848

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 327220

Packaging
1 kg in poly bottle