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| CAS No.: | 67633-96-9 |
|---|---|
| Name: | 3-cis-Hexenyl methyl carbonate |
| Molecular Structure: | |
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| Formula: | C8H14O3 |
| Molecular Weight: | 158.197 |
| Synonyms: | Carbonicacid, (3Z)-3-hexenyl methyl ester (9CI);Carbonic acid, 3-hexenyl methyl ester,(Z)-;Leafovert;Liffarome; |
| EINECS: | 266-797-4 |
| Density: | 0.964 g/cm3 |
| Boiling Point: | 184.8 °C at 760 mmHg |
| Flash Point: | 66.8 °C |
| Solubility: | Insoluble in water; soluble in alcohol |
| Appearance: | colourless to pale yellow clear liquid |
| PSA: | 35.53000 |
| LogP: | 2.12570 |
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Specification
The 3-cis-Hexenyl methyl carbonate, with the CAS registry number 67633-96-9, is also known as Carbonic acid, (3Z)-3-hexenyl methyl ester. Its EINECS registry number is 266-797-4. This chemical's molecular formula is C8H14O3 and molecular weight is 158.19. Its IUPAC name is called [(E)-hex-3-enyl] methyl carbonate.
Physical properties of 3-cis-Hexenyl methyl carbonate: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.48; (4)ACD/LogD (pH 7.4): 2.48; (5)ACD/BCF (pH 5.5): 45.03; (6)ACD/BCF (pH 7.4): 45.03; (7)ACD/KOC (pH 5.5): 531.11; (8)ACD/KOC (pH 7.4): 531.11; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.433; (13)Molar Refractivity: 42.68 cm3; (14)Molar Volume: 164 cm3; (15)Surface Tension: 29.4 dyne/cm; (16)Density: 0.964 g/cm3; (17)Flash Point: 66.8 °C; (18)Enthalpy of Vaporization: 42.1 kJ/mol; (19)Boiling Point: 184.8 °C at 760 mmHg; (20)Vapour Pressure: 0.721 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC=CCCOC(=O)OC
(2)Isomeric SMILES: CC/C=C/CCOC(=O)OC
(3)InChI: InChI=1S/C8H14O3/c1-3-4-5-6-7-11-8(9)10-2/h4-5H,3,6-7H2,1-2H3/b5-4+
(4)InChIKey: BLOXMGXSDAAJGX-SNAWJCMRSA-N