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CAS No.: | 76649-22-4 |
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Name: | PRENYL CAPROATE |
Molecular Structure: | |
Formula: | C11H20O2 |
Molecular Weight: | 184.279 |
Synonyms: | Hexanoicacid, 3-methyl-2-butenyl ester (9CI);3-Methyl-2-butenyl hexanoate; |
EINECS: | 278-515-7 |
Density: | 0.89 g/cm3 |
Boiling Point: | 235.9 °C at 760 mmHg |
Flash Point: | 82.5 °C |
Appearance: | Colourless liquid; Mild green fruit aroma |
PSA: | 26.30000 |
LogP: | 3.07610 |
The Hexanoic acid,3-methyl-2-buten-1-yl ester, with the CAS registry number 76649-22-4, is also known as 3-Methyl-2-butenyl hexanoate. Its EINECS registry number is 184.28. This chemical's molecular formula is C11H20O2 and molecular weight is 184.28. What's more, its IUPAC name is 3-Methylbut-2-enyl hexanoate.
Physical properties about Hexanoic acid,3-methyl-2-buten-1-yl ester are: (1)ACD/LogP: 4.20; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.19; (4)ACD/LogD (pH 7.4): 4.19; (5)ACD/BCF (pH 5.5): 907.73; (6)ACD/BCF (pH 7.4): 907.73; (7)ACD/KOC (pH 5.5): 4559.39; (8)ACD/KOC (pH 7.4): 4559.39; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.441; (14)Molar Refractivity: 54.68 cm3; (15)Molar Volume: 207 cm3; (16)Polarizability: 21.67×10-24 cm3; (17)Surface Tension: 28.4 dyne/cm; (18)Density: 0.89 g/cm3; (19)Flash Point: 82.5 °C; (20)Enthalpy of Vaporization: 47.27 kJ/mol; (21)Boiling Point: 235.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0487 mmHg at 25 °C.
Preparation of Hexanoic acid,3-methyl-2-buten-1-yl ester: this chemical can be prepared by Hexanoic acid and 3-Methyl-but-2-en-1-ol. This reaction needs reagents N,N,N'-N'-Tetramethylurea, Oxalyl chloride, Pyridine and solvent 1,2-Dichloro-ethane. The reaction time is 4 hours. The yield is 87 %.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC/C=C(/C)C)CCCCC
(2)InChI: InChI=1/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h8H,4-7,9H2,1-3H3
(3)InChIKey: MUVXQQVJNUBWPF-UHFFFAOYAT