2,2-dibenzylpropane-1,3-diol

• ChemBase ID: 139899
• Molecular Formular: C17H20O2
• Molecular Mass: 256.3395
• Monoisotopic Mass: 256.14632988
• SMILES: c1ccc(cc1)CC(Cc1ccccc1)(CO)CO
• Canonical SMILES: OCC(Cc1ccccc1)(Cc1ccccc1)CO
• InChI: InChI=1S/C17H20O2/c18-13-17(14-19,11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,18-19H,11-14H2
• InChIKey: AZLRECYOMFCGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibenzylpropane-1,3-diol
• IUPAC Traditional name: 2,2-dibenzylpropane-1,3-diol
• Synonyms: 2,2-Bis(phenylmethyl)-1,3,propanediol; 2,2-Dibenzyl-1,3-propanediol; 2,2-双(苯基甲基)-1,3-丙二醇; 2,2-二苄基-1,3-丙二醇

Database IDs

• CAS Number: 31952-16-6
• MDL Number: MFCD01112173
• PubChem SID: 162234146; 24885115
• PubChem CID: 11076067

CALCULATED PROPERTIES

• Acid pKa: 14.7175455
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.979701
• LogD (pH = 7.4): 2.979701
• Log P: 2.979701
• Molar Refractivity: 77.5703 cm^3
• Polarizability: 30.238434 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%; ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C17H20O2

DETAILS

Sigma Aldrich - 672289

Packaging
1 g in poly tube
5 g in poly bottle