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51193-78-3

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Basic Information
CAS No.: 51193-78-3
Name: (E)-hept-4-enoic acid
Article Data: 11
Molecular Structure:
Molecular Structure of 51193-78-3 ((E)-hept-4-enoic acid)
Formula: C7H12O2
Molecular Weight: 128.171
Synonyms: 4(E)-Hept-4-enoic acid;(E)-hept-4-enoic acid;(Z)-hept-4-enoic acid;4-Heptenoic acid, (Z)-;
EINECS: 257-044-0
Density: 0.968 g/cm3
Boiling Point: 221.9 °C at 760 mmHg
Flash Point: 119.3 °C
PSA: 37.30000
LogP: 1.81740
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Specification

The 4-Heptenoic acid, (4E)-, with the CAS registry number 51193-78-3, is also known as 4-Heptenoic acid, (Z)-. Its EINECS number is 257-044-0. This chemical's molecular formula is C7H12O2 and molecular weight is 128.17. What's more, its IUPAC name is (E)-hept-4-enoic acid.

Physical properties of 4-Heptenoic acid, (4E)- are: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.16; (4)ACD/LogD (pH 7.4): -0.64; (5)ACD/BCF (pH 5.5): 2.74; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 40.11; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)olar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 36.1 cm3; (15)Molar Volume: 132.3 cm3; (16)Polarizability: 14.31×10-24cm3; (17)Surface Tension: 34 dyne/cm; (18)Density: 0.968 g/cm3; (19)Flash Point: 119.3 °C; (20)Enthalpy of Vaporization: 50.5 kJ/mol; (21)Boiling Point: 221.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0388 mmHg at 25°C.

Preparation: this chemical can be prepared by 5-vinyl-dihydro-furan-2-one and methylmagnesium bromide at the temperature of -30°C. This reaction will need solvent tetrahydrofuran with the reaction time of 1 hour. This reaction will also need catalyst CuI. The yield is about 87%.

4-Heptenoic acid, (4E)- can be prepared by 5-vinyl-dihydro-furan-2-one and methylmagnesium bromide at the temperature of -30°C

Uses of 4-Heptenoic acid, (4E)-: it can be used to produce 5-(1-iodo-propyl)-dihydro-furan-2-one at the temperature of -78°C to 20°C. It will need reagent O-benzoyl dihydroquinidine, AgBF4, I2 and solvent acetonitrile and CH2Cl2 . The yield is about 70%.

4-Heptenoic acid, (4E)- can be used to produce 5-(1-iodo-propyl)-dihydro-furan-2-one at the temperature of -78°C to 20°C

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC/C=C/CC
(2)Std. InChI: InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h3-4H,2,5-6H2,1H3,(H,8,9)/b4-3+
(3)Std. InChIKey: KFXPOIKSDYRVKS-ONEGZZNKSA-N