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4378-06-7

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Basic Information
CAS No.: 4378-06-7
Name: Butyryl Phosphate
Molecular Structure:
Molecular Structure of 4378-06-7 (Butyryl Phosphate)
Formula: C4H9O5P
Molecular Weight: 168.085
Synonyms: Butanoic acid, monoanhydride with phosphoric acid;Butyric acid, monoanhydride with phosphoric acid;Butanoyl phosphate;Butanoic acid,anhydrides,monoanhydride with phosphoric acid;Butanoyl phosphate (C3H7C(:O)OP(:O)(OH)2);1-butanol, 1-oxo-, dihydrogen phosphate;Butyric acid, anhydride with H3PO4;
Density: 1.434 g/cm3
Boiling Point: 316 °C at 760mmHg
Flash Point: 144.9 °C
PSA: 93.64000
LogP: 0.42240
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Specification

The systematic name of Butyryl phosphate is butanoyl dihydrogen phosphate. With the CAS registry number 4378-06-7, it is also named as 1-butanol, 1-oxo-, dihydrogen phosphate. Additionally, it is an intermediate in the fermentation of butyric acid.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.4; (4)ACD/LogD (pH 7.4): -5.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.463; (13)Molar Refractivity: 32.29 cm3; (14)Molar Volume: 117.2 cm3; (15)Polarizability: 12.8×10-24 cm3; (16)Surface Tension: 56.6 dyne/cm; (17)Enthalpy of Vaporization: 61.28 kJ/mol; (18)Vapour Pressure: 8.99E-05 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 168.01876; (21)MonoIsotopic Mass: 168.01876; (22)Topological Polar Surface Area: 83.8; (23)Heavy Atom Count: 10; (24)Complexity: 159.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OP(=O)(O)O)CCC
2. InChI:InChI=1/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)
3. InChIKey:JSHMCUNOMIZJDJ-UHFFFAOYAO
4. Std. InChI:InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8) 
5. Std. InChIKey:JSHMCUNOMIZJDJ-UHFFFAOYSA-N