trimethyl(2H2)phenol

• ChemBase ID: 134990
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: c1c(c(c(cc1O)C)C)C
• Canonical SMILES: Oc1cc(C)c(c(c1)C)C
• InChI: InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3
• InChIKey: FDQQNNZKEJIHMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl(^2H₂)phenol
• IUPAC Traditional name: trimethyl(^2H₂)phenol
• Synonyms: 3,4,5-Trimethylphenol-2,6-d2; 3,4,5-三甲基苯酚-2,6-d2

Database IDs

• MDL Number: MFCD01075470
• PubChem SID: 162229265
• PubChem CID: 71309020

CALCULATED PROPERTIES

• Acid pKa: 10.573295
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.209941
• LogD (pH = 7.4): 3.2096548
• Log P: 3.2099447
• Molar Refractivity: 43.1625 cm^3
• Polarizability: 16.248304 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 138.20 by atom % calculation
• Empirical Formula (Hill Notation): C9H10D2O

DETAILS

Sigma Aldrich - 614408

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.