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| CAS No.: | 4219-24-3 |
|---|---|
| Name: | CIS-3-HEXENOIC ACID |
| Molecular Structure: | |
|
|
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| 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.