Basic information
- Name:
3-Cyclohexene-1-carboxylicacid, 3-cyclohexen-1-ylmethyl ester
- Superlist Name:
- 3-Cyclohexenyl 3-cyclohexene 1-carboxylate
- CAS No.:
2611-00-9
- Molecular Structure:
- Formula:
- C14H20O2
- Molecular Weight:
- 220.31
- Synonyms:
- 1,2,5,6-Tetrahydrobenzyl1,2,5,6-tetrahydrobenzoate;3-Cyclohexen-1-ylmethyl 3-cyclohexenecarboxylate;3-Cyclohexenylmethyl3'-cyclohexene-1-carboxylate;Diene 221;NSC 49615;
- EINECS:
- 220-031-5
- Density:
- 1.033 g/cm3
- Boiling Point:
- 303.8 °C at 760 mmHg
- Flash Point:
- 130.2 °C
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Specification
The IUPAC name of 3-Cyclohexene-1-carboxylicacid, 3-cyclohexen-1-ylmethyl ester is cyclohex-3-en-1-ylmethyl cyclohex-3-ene-1-carboxylate. With the CAS registry number 2611-00-9, it is also named as 3-Cyclohexenylmethyl 3-cyclohexenecarboxylate. In addition, its molecular formula is C14H20O2 and molecular weight is 220.31.
The other characteristics of 3-Cyclohexene-1-carboxylicacid, 3-cyclohexen-1-ylmethyl ester can be summarized as: (1)EINECS: 220-031-5; (2)ACD/LogP: 4.09; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 4.09; (5)ACD/LogD (pH 7.4): 4.09; (6)ACD/BCF (pH 5.5): 753.54; (7)ACD/BCF (pH 7.4): 753.54; (8)ACD/KOC (pH 5.5): 3990.58; (9)ACD/KOC (pH 7.4): 3990.58; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 4; (13)Polar Surface Area: 26.3 Å2; (14)Index of Refraction: 1.507; (15)Molar Refractivity: 63.51 cm3; (16)Molar Volume: 213.1 cm3; (17)Polarizability: 25.17×10-24cm3; (18)Surface Tension: 37.7 dyne/cm; (19)Density: 1.033 g/cm3; (20)Flash Point: 130.2 °C; (21)Enthalpy of Vaporization: 54.41 kJ/mol; (22)Boiling Point: 303.8 °C at 760 mmHg; (23)Vapour Pressure: 0.000912 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCC1C/C=C\CC1)C2C/C=C\CC2
(2)InChI: InChI=1/C14H20O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-3,5,12-13H,4,6-11H2
(3)InChIKey: FJPFRSQDAFMEKD-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C14H20O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-3,5,12-13H,4,6-11H2
(5)Std. InChIKey: FJPFRSQDAFMEKD-UHFFFAOYSA-N
