2-propylheptan-1-ol

• ChemBase ID: 177041
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: C(C(CCCCC)CO)CC
• Canonical SMILES: CCCCCC(CCC)CO
• InChI: InChI=1S/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3
• InChIKey: YLQLIQIAXYRMDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylheptan-1-ol
• IUPAC Traditional name: 1-heptanol, 2-propyl-
• Synonyms: 2-n-Propyl-1-heptanol; 2-Propylheptanol; 2-Propylheptyl Alcohol; 2-Propyl-1-heptanol; 2-正丙基-1-庚醇

Database IDs

• CAS Number: 10042-59-8
• EC Number: 233-126-1
• MDL Number: MFCD00046768
• PubChem SID: 164232951
• PubChem CID: 24847

CALCULATED PROPERTIES

• Acid pKa: 17.681564
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3931382
• LogD (pH = 7.4): 3.3931382
• Log P: 3.3931382
• Molar Refractivity: 49.6115 cm^3
• Polarizability: 19.78336 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Light Yellow Oil

Safety Information

• RTECS: MJ4800000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%