2-(2H3)methyl(2H9)pentane-2,4-diol

• ChemBase ID: 135334
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: CC(CC(C)(C)O)O
• Canonical SMILES: CC(CC(O)(C)C)O
• InChI: InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3
• InChIKey: SVTBMSDMJJWYQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl(^2H₉)pentane-2,4-diol
• IUPAC Traditional name: 2-(^2H₃)methyl(^2H₉)pentane-2,4-diol
• Synonyms: 2-Methyl-2,4-pentane-d12-diol; 2-甲基-2,4-戊-d12-二醇

Database IDs

• EC Number: 203-489-0
• MDL Number: MFCD00190487
• PubChem SID: 162229608
• PubChem CID: 71309223

CALCULATED PROPERTIES

• Acid pKa: 15.122619
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.034992624
• LogD (pH = 7.4): -0.03499263
• Log P: -0.034992624
• Molar Refractivity: 32.8948 cm^3
• Polarizability: 13.0251875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 197 °C(lit.)
• Flash Point: 201.2 °F; 94 °C
• Density: 1.014 g/mL at 25 °C
• Mass Shift: M+12

Safety Information

• RTECS: SA0810000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 130.01 by atom % calculation
• Linear Formula: (CD3)2C(OH)CD2CD(OH)CD3

DETAILS

Sigma Aldrich - 613738

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.