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Basic Information
CAS No.: 4219-24-3
Name: CIS-3-HEXENOIC ACID
Article Data: 43
Molecular Structure:
Molecular Structure of 4219-24-3 (CIS-3-HEXENOIC ACID)
Formula: C6H10 O2
Molecular Weight: 114.144
Synonyms: Hydrosorbicacid (6CI); NSC 26715; D3-Hexenoic acid
Density: 0.985g/cm3
Melting Point: 12°C
Boiling Point: 209°Cat760mmHg
Flash Point: 106.4°C
Safety: Moderately toxic by intraperitoneal and subcutaneous routes. When heated to decomposition it emits acrid smoke and fumes.
PSA: 37.30000
LogP: 1.42730
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Chemistry

Molecule structure of 3-Hexenoic acid (CAS NO.4219-24-3) :

IUPAC Name: (E)-hex-3-enoic acid 
Molecular Weight: 114.1424 g/mol
Molecular Formula: C6H10O2 
Density: 0.985 g/cm3
Melting Point: 12 deg C 
Boiling Point: 209 °C at 760 mmHg 
Flash Point: 106.4 °C
Index of Refraction: 1.455
Molar Refractivity: 31.46 cm3
Molar Volume: 115.8 cm3
Polarizability: 12.47*10-24 cm3
Surface Tension: 34 dyne/cm 
Enthalpy of Vaporization: 49.06 kJ/mol
Vapour Pressure: 0.0831 mmHg at 25 °C 
log P (octanol-water): 1.840
Atmospheric OH Rate Constant: 5.87E-11 cm3/molecule-sec
XLogP3-AA: 1.2
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 3
Exact Mass: 114.06808
MonoIsotopic Mass: 114.06808
Topological Polar Surface Area: 37.3
Heavy Atom Count: 8
Complexity: 94.7
Canonical SMILES: CCC=CCC(=O)O
Isomeric SMILES: CC/C=C/CC(=O)O
InChI: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+
InChIKey: XXHDAWYDNSXJQM-ONEGZZNKSA-N
EINECS: 224-157-1

Uses

 3-Hexenoic acid (CAS NO.4219-24-3) is the allowing use of food with spice by GB 2760 1 96.

Production

 3-Hexenoic acid (CAS NO.4219-24-3) is made by the condensation of butyraldehyde formed with malonic acid.

Toxicity Data With Reference

1.    

ipr-mus LD50:1840 mg/kg

     JPPMAB    Journal of Pharmacy and Pharmacology. 21 (1969),85.
2.    

scu-mus LD50:1840 mg/kg

     JPPMAB    Journal of Pharmacy and Pharmacology. 21 (1969),85.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Moderately toxic by intraperitoneal and subcutaneous routes. When heated to decomposition it emits acrid smoke and fumes.

Specification

 3-Hexenoic acid (CAS NO.4219-24-3) is also called 3-02-00-01321 (Beilstein Handbook Reference) ; BRN 1745294 ;
FEMA No. 3170 ; Hydrosorbic acid ; NSC 26715 .3-Hexenoic acid (CAS NO.4219-24-3) is clear colorless to light yellow liquid. Natural products exist in eggs, fruit and so on.