ethyl 6-(diethoxyphosphoryl)hexanoate

• ChemBase ID: 141098
• Molecular Formular: C12H25O5P
• Molecular Mass: 280.297661
• Monoisotopic Mass: 280.14396053
• SMILES: CCOC(=O)CCCCCP(=O)(OCC)OCC
• Canonical SMILES: CCOC(=O)CCCCCP(=O)(OCC)OCC
• InChI: InChI=1S/C12H25O5P/c1-4-15-12(13)10-8-7-9-11-18(14,16-5-2)17-6-3/h4-11H2,1-3H3
• InChIKey: YFXDHFXPPUPIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(diethoxyphosphoryl)hexanoate
• IUPAC Traditional name: ethyl 6-(diethoxyphosphoryl)hexanoate
• Synonyms: 6-(Diethylphosphono)-hexanoic acid ethyl ester; Ethyl 6-(diethylphosphono)hexanoate; 6-(二乙基膦酰基)己酸乙酯

Database IDs

• CAS Number: 54965-29-6
• MDL Number: MFCD10567039
• PubChem SID: 162235333
• PubChem CID: 606313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8792577
• LogD (pH = 7.4): 1.8792577
• Log P: 1.8792577
• Molar Refractivity: 70.0223 cm^3
• Polarizability: 28.335752 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-118/0.3 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.040 g/mL at 25 °C
• Refractive Index: n20/D 1.441

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H25O5P

DETAILS

Sigma Aldrich - 694002

Packaging
5 g in glass bottle