Basic information
- Name:
2-Cyclohexene-1-butanal,a,2,6,6-tetramethyl-
- CAS No.:
73398-85-3
- Molecular Structure:
- Formula:
- C14H24O
- Molecular Weight:
- 208.3398
- Synonyms:
- alpha, 2, 6, 6-Tetramethyl-2-cyclohexene-1-butyraldehyde;
- EINECS:
- 277-458-5
- Density:
- 0.864 g/cm3
- Boiling Point:
- 276 °C at 760 mmHg
- Flash Point:
- 122.8 °C
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Specification
The 2-Cyclohexene-1-butanal, a, 2, 6, 6-tetramethyl-, with the CAS registry number 73398-85-3, is also known as alpha, 2, 6, 6-Tetramethyl-2-cyclohexene-1-butyraldehyde. Its EINECS registry number is 277-458-5. This chemical's molecular formula is C14H24O and molecular weight is 208.33976. What's more, its IUPAC name is 2-Methyl-4-(2, 6, 6-trimethylcyclohex-2-en-1-yl)butanal.
Physical properties about 2-Cyclohexene-1-butanal, a, 2, 6, 6-tetramethyl- are: (1)ACD/LogP: 5.02; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.02; (4)ACD/LogD (pH 7.4): 5.02; (5)ACD/BCF (pH 5.5): 3816.54; (6)ACD/BCF (pH 7.4): 3816.54; (7)ACD/KOC (pH 5.5): 12745.38; (8)ACD/KOC (pH 7.4): 12745.38; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 64.67 cm3; (15)Molar Volume: 240.9 cm3; (16)Polarizability: 25.63×10-24 cm3; (17)Surface Tension: 26.4 dyne/cm; (18)Density: 0.864 g/cm3; (19)Flash Point: 122.8 °C; (20)Enthalpy of Vaporization: 51.45 kJ/mol; (21)Boiling Point: 276 °C at 760 mmHg; (22)Vapour Pressure: 0.00494 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=CC(C)CCC1C(=C/CCC1(C)C)\C
(2) InChI: InChI=1/C14H24O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h6,10-11,13H,5,7-9H2,1-4H3
(3) InChIKey: VDBFZEMBBKEKPI-UHFFFAOYAR
