2-pentylpropane-1,3-diol

• ChemBase ID: 85262
• Molecular Formular: C8H18O2
• Molecular Mass: 146.22732
• Monoisotopic Mass: 146.13067982
• SMILES: OCC(CO)CCCCC
• Canonical SMILES: CCCCCC(CO)CO
• InChI: InChI=1S/C8H18O2/c1-2-3-4-5-8(6-9)7-10/h8-10H,2-7H2,1H3
• InChIKey: RHYUFGNCUXTFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-pentylpropane-1,3-diol
• IUPAC Traditional name: 1,3-propanediol, 2-pentyl-
• Synonyms: 1,1-Bis(hydroxymethyl)hexane; 2-n-Amylpropane-1,3-diol; 2-n-Pentylpropane-1,3-diol; 2-pentyl-1,3-propanediol; 2-正戊基丙烷-1,3-二醇

Database IDs

• CAS Number: 25462-23-1
• MDL Number: MFCD00801123
• PubChem SID: 162072378
• PubChem CID: 117509

CALCULATED PROPERTIES

• Acid pKa: 15.098371
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1088789
• LogD (pH = 7.4): 1.1088789
• Log P: 1.1088789
• Molar Refractivity: 42.2394 cm^3
• Polarizability: 16.702343 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%