CAS 10588-10-0 Isobutyl valerate (HCID 66356)

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Basic information

CAS: 10588-10-0
Standard SMILES: CCCCC(=O)OCC(C)C
InChIKey: ADNADZOSMJDVIS-UHFFFAOYSA-N
Molecular formula: C9H18O2
Average molar mass: 158.24 g/mol
Monoisotopic mass: 158.13067981

Names & identifiers

Preferred name: Isobutyl valerate
IUPAC: 2-methylpropyl pentanoate
English name: Isobutyl valerate
Molecular formula: C9H18O2
Molecular weight: 158.24

Names & synonyms

Isobutyl valerateIsobutyl pentanoatePentanoic acid, 2-methylpropyl esterValeric acid, isobutyl esterIsobutyl valerinateIsobutyl n-valerate2-Methylpropyl valerateUNII-9N1Y3169HV2-Methyl-1-propyl n-valerate9N1Y3169HVEINECS 234-191-9AI3-24390

Show more names

pentanoicacidisobutylesterPENTANOIC ACID 2-METHYLPROPYL ESTER

DTXSID10651342-METHYL-1-PROPYL PENTANOATEIsobutyl valeric acidRefChem:1491062-Methylpropyl pentanoic acidDTXCID2032978234-191-9ADNADZOSMJDVIS-UHFFFAOYSA-N

Database identifiers

CAS: 10588-10-0
PubChem CID: 66356
DTXSID: DTXSID1065134
ChEBI: CHEBI:217190
UNII: 9N1Y3169HV
EC Number: 234-191-9
Nikkaji: J100.893E

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 11
Formal charge: 0
Complexity: 108

Physicochemical properties

Melting point: -92.8 °C · -92.8°C (estimate)
Boiling point: 183.34 °C · 183.34°C (estimate)
Density: 0.8625 · 0.8625
refractive index: 1.4046 · 1.4046
FLAVIS Number: 9.25 · 09.250 | Isobutyl valerate
Flash point: 63 ℃ · 63℃ (tag closed test)
Odor: 10 % · at 10.00 % in dipropylene glycol. ethereal fruity
Odor Type: fruity
Dielectric constant: 3.8 · 3.8(19℃)
LogP: 3.177 · 3.177 (est)
FDA UNII: 9 N1Y3169HV · 9N1Y3169HV
EPA Substance Registry System: 2 · Pentanoic acid, 2-methylpropyl ester (10588-10-0)
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
TSCA

Safety & regulation

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS02
Hazard statements: H226

Chemistry & industry

Applications

UsesFood industry as flavoring, fruit extracts, and similar products.

Suppliers28 total

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]

江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]

宜兴市文成化工有限公司13961572207 13961572207 · [email protected]

Related reactions

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Compound notes

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