Name: 2-Methylpentyl 2-methylvalerate
SKU: 90397-38-9

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Basic Information

Molecular Structure:
CAS No.:	90397-38-9
Name:	2-Methylpentyl 2-methylvalerate
Article Data:	9

Formula:	C₁₂H₂₄O₂
Molecular Weight:	200.321
Synonyms:	2-Methylpentyl2-methylpentanoate;Peranat;
EINECS:	291-418-4
Density:	0.867 g/cm³
Boiling Point:	222 ºC at 760 mmHg
Flash Point:	91.8 ºC
Solubility:	insoluble in water
Appearance:	clear mobile liquid
PSA:	26.30000
LogP:	3.40200

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Specification

The IUPAC name of 2-Methylpentyl 2-methylvalerate is 2-methylpentyl 2-methylpentanoate. With the CAS registry number 90397-38-9, it is also named as Pentanoic acid, 2-methyl-, 2-methylpentyl ester. The product's classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. In addition, its molecular formula is C₁₂H₂₄O₂ and its molecular weight is 200.32. This chemical is clear mobile liquid which is insoluble in water.

The other characteristics of 2-Methylpentyl 2-methylvalerate can be summarized as: (1)EINECS: 291-418-4; (2)ACD/LogP: 4.59; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 4.59; (5)ACD/LogD (pH 7.4): 4.59; (6)ACD/BCF (pH 5.5): 1816.92; (7)ACD/BCF (pH 7.4): 1816.92; (8)ACD/KOC (pH 5.5): 7492.55; (9)ACD/KOC (pH 7.4): 7492.55; (10)H bond acceptors: 2; (11)H bond donors: 0; (12)Freely Rotating Bonds: 8; (13)Polar Surface Area: 26.3 Å²; (14)Index of Refraction: 1.427; (15)Molar Refractivity: 59.33 cm³; (16)Molar Volume: 230.8 cm³; (17)Polarizability: 23.52×10^-24cm³; (18)Surface Tension: 27.5 dyne/cm; (19)Density: 0.867 g/cm³; (20)Flash Point: 91.8 °C; (21)Enthalpy of Vaporization: 45.85 kJ/mol; (22)Boiling Point: 222 °C at 760 mmHg; (23)Vapour Pressure: 0.104 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OCC(CCC)C)C(C)CCC
(2)InChI:InChI=1/C12H24O2/c1-5-7-10(3)9-14-12(13)11(4)8-6-2/h10-11H,5-9H2,1-4H3
(3)InChIKey:UMFWRNLJDQMTFR-UHFFFAOYAK
(4)Std. InChI:InChI=1S/C12H24O2/c1-5-7-10(3)9-14-12(13)11(4)8-6-2/h10-11H,5-9H2,1-4H3
(5)Std. InChIKey:UMFWRNLJDQMTFR-UHFFFAOYSA-N