CAS No.76649-22-4,PRENYL CAPROATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	76649-22-4
Name:	PRENYL CAPROATE

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

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Specification

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^-24cm³; (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 %.

Hexanoic acid,3-methyl-2-buten-1-yl ester can be prepared by Hexanoic acid and 3-Methyl-but-2-en-1-ol

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