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504-85-8

Basic Information
CAS No.: 504-85-8
Name: 4-Methyl-3-Pentenoic Acid
Article Data: 23
Molecular Structure:
Molecular Structure of 504-85-8 (4-Methyl-3-Pentenoic Acid )
Formula: C6H10O2
Molecular Weight: 114.144
Synonyms: 4,4-Dimethyl-3-butenoicacid;4-Methyl-3-penten-1-oic acid;4-Methyl-3-pentenoic acid;Pyroterebic acid;
Density: 0.987 g/cm3
Melting Point: 98 °C(Solv: ligroine (8032-32-4))
Boiling Point: 207.5 °C at 760 mmHg
Flash Point: 104.9 °C
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Specification

The CAS register number of 4-Methyl-3-Pentenoic Acid is 504-85-8. It also can be called as 4,4-Dimethyl-3-butenoicacid and the systematic name about this chemical is 4-methylpent-3-enoic acid. The molecular formula about this chemical is C6H10O2 and the molecular weight is 114.14.

Physical properties about 4-Methyl-3-Pentenoic Acid are: (1)ACD/LogP: 1.62; (2)ACD/LogD (pH 5.5): 0.66; (3)ACD/LogD (pH 7.4): -1.15; (4)ACD/BCF (pH 5.5): 1.09; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 19.8; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.454; (13)Molar Refractivity: 31.31 cm3; (14)Molar Volume: 115.6 cm3; (15)Polarizability: 12.41x10-24cm3; (16)Surface Tension: 32.4 dyne/cm; (17)Density: 0.987 g/cm3; (18)Flash Point: 104.9 °C; (19)Enthalpy of Vaporization: 48.9 kJ/mol; (20)Boiling Point: 207.5 °C at 760 mmHg; (21)Vapour Pressure: 0.0906 mmHg at 25 °C.

Preparation: this chemical can be prepared by 4-methyl-pent-3-enenitrile. This reaction will need reagent of aq. NaOH and solvent of methanol. The reaction needs heating. The reaction time is 8 hours. The yield is about 90%.

Uses of 4-Methyl-3-Pentenoic Acid : it can be used to produce dihydro-4-acetoxy-5,5-dimethyl-2(3H)-furanone and 4-methyl-pent-3-enoic acid. This reaction will need reagent of ammonium persulfate, trifluoromethanesulfonic acid, acetic acid. The reaction temperature is 70 °C. The yield is about 65%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C\C=C(/C)C
(2)InChI: InChI=1/C6H10O2/c1-5(2)3-4-6(7)8/h3H,4H2,1-2H3,(H,7,8)
(3)InChIKey: CQJHAULYLJXJNL-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3H,4H2,1-2H3,(H,7,8)
(5)Std. InChIKey: CQJHAULYLJXJNL-UHFFFAOYSA-N