decyl formate

• ChemBase ID: 5291
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: CCCCCCCCCCOC=O
• Canonical SMILES: CCCCCCCCCCOC=O
• InChI: InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h11H,2-10H2,1H3
• InChIKey: BCLJZFLDSCTULJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decyl formate
• IUPAC Traditional name: decyl formate
• Synonyms: n-DECYL FORMATE; DECYL FORMATE

Database IDs

• CAS Number: 5451-52-5
• PubChem SID: 160968720; 99444121
• PubChem CID: 79541

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8651607
• LogD (pH = 7.4): 3.8651607
• Log P: 3.8651607
• Molar Refractivity: 54.4019 cm^3
• Polarizability: 21.753212 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.86
• LOG S: -4.29
• Solubility (Water): 9.57e-03 g/l

DETAILS

MP Biomedicals - 05210898

MP Biomedicals Rare Chemical collection

DrugBank - DB07650

Drug information: experimental