ethyl 2-(diethoxyphosphoryl)pent-4-ynoate

• ChemBase ID: 145734
• Molecular Formular: C11H19O5P
• Molecular Mass: 262.239321
• Monoisotopic Mass: 262.09701034
• SMILES: CCOC(=O)C(CC#C)P(=O)(OCC)OCC
• Canonical SMILES: CCOC(=O)C(P(=O)(OCC)OCC)CC#C
• InChI: InChI=1S/C11H19O5P/c1-5-9-10(11(12)14-6-2)17(13,15-7-3)16-8-4/h1,10H,6-9H2,2-4H3
• InChIKey: BQKSHEFROALUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(diethoxyphosphoryl)pent-4-ynoate
• IUPAC Traditional name: ethyl 2-(diethoxyphosphoryl)pent-4-ynoate
• Synonyms: Triethyl α-propargylphosphonoacetate; α-炔丙基膦酰乙酸三乙酯

Database IDs

• CAS Number: 26199-74-6
• MDL Number: MFCD00012215
• PubChem SID: 162239937
• PubChem CID: 4372780

CALCULATED PROPERTIES

• Acid pKa: 19.107979
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3177962
• LogD (pH = 7.4): 1.3177962
• Log P: 1.3177962
• Molar Refractivity: 63.694 cm^3
• Polarizability: 25.430502 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-109 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.083 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H19O5P