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CAS No.: | 68891-90-7 |
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Name: | methyl 2,5,5-trimethylhept-4-enoate |
Molecular Structure: | |
Formula: | C11H20O2 |
Molecular Weight: | 184.2753 |
Synonyms: | methyl 2,5,5-trimethylhept-4-enoate;2,2,5-Trimethyl-4-heptenoic acid methyl ester |
EINECS: | 272-583-1 |
Density: | 0.89 g/cm3 |
Boiling Point: | 205.9 °C at 760 mmHg |
Flash Point: | 61.1 °C |
PSA: | 26.30000 |
LogP: | 2.93200 |
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The 4-Heptenoic acid,2,2,5-trimethyl-, methyl ester, with the CAS registry number of 68891-90-7, is also known as Methyl 2,2,5-trimethyl-4-heptenoate. Its molecular formula is C11H20O2 and molecular weight is 184.2753. What's more, its IUPAC name is methyl (E)-2,2,5-trimethylhept-4-enoate.
Physical properties about the 4-Heptenoic acid,2,2,5-trimethyl-, methyl ester are: (1)ACD/LogP: 3.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.76; (4)ACD/LogD (pH 7.4): 3.76; (5)ACD/BCF (pH 5.5): 422.08; (6)ACD/BCF (pH 7.4): 422.08; (7)ACD/KOC (pH 5.5): 2635.48; (8)ACD/KOC (pH 7.4): 2635.48; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.44; (14)Molar Refractivity: 54.65 cm3; (15)Molar Volume: 207 cm3; (16)Surface Tension: 27.2 dyne/cm; (17)Density: 0.89 g/cm3; (18)Flash Point: 61.1 °C; (19)Enthalpy of Vaporization: 44.22 kJ/mol; (20)Boiling Point: 205.9 °C at 760 mmHg; (21)Vapour Pressure: 0.244 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)C(C/C=C(/CC)C)(C)C
(2) InChI: InChI=1/C11H20O2/c1-6-9(2)7-8-11(3,4)10(12)13-5/h7H,6,8H2,1-5H3/b9-7+
(3) InChIKey: KKMHPBMLAANVOR-VQHVLOKHBE