4-Methylpentanoic acid methyl ester
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4-Methylpentanoic acid methyl ester
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CAS No:
2412-80-8
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Formula:
C7H14O2
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Chemical Name:
4-Methylpentanoic acid methyl ester
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Synonyms:
Pentanoic acid,4-methyl-,methyl ester;Valeric acid,4-methyl-,methyl ester;Methyl 4-methylvalerate;Methyl 4-methylpentanoate;Methyl isohexanoate;Methyl isocaproate;4-Methylpentanoic acid methyl ester;4-Methylvaleric methyl ester
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CAS No:
4-Methylpentanoic acid methyl ester Basic Attributes
130.18500
130.18
219-320-9
J4R2BY5GJT
DTXSID0062393
2915900090
Characteristics
26.30000
1.59560
0.879g/cm3
58 °C @ Press: 14 Torr
33.4ºC
1.404
1070 mg/L @ 25 °C (est)
7.85mmHg at 25°C
Safety Information
R10
S16; S27; S36/37/39
|Warning|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 1412 companies from 2 notifications to the ECHA C&L Inventory.
4-Methylpentanoic acid methyl ester Use and Manufacturing
Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes
Pentanoic acid, 4-methyl-, methyl ester: ACTIVE
Food additives -> Flavoring Agents|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Flavoring Agents|Flavouring Agent -> FLAVOURING_AGENT;
Computed Properties
Molecular Weight:130.18
XLogP3:2.1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:130.099379685
Monoisotopic Mass:130.099379685
Topological Polar Surface Area:26.3
Heavy Atom Count:9
Complexity:86.9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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