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3-methylbutyric acid hexyl ester
CAS number：10032-13-0 molecular formula：C11H22O2
overview
Specs
| Chinese alias | - | ||
| English alias | 3-methyl-butanoic acid hexyl ester; hexyl 3-methyl butanoate; hexyl isovalerate; isovaleric acid, hexyl ester; n-hexyl isopentanoate; hexylisovalerate | ||
| CAS number | 10032-13-0 | molecular formula | C11H22O2 |
| molecular weight | 186.29 | Exact mass | - |
| PSA | - | logp | - |
numbering system
| CAS | 10032-13-0 |
| UNII | 5FJ2M7YCY6 |
| HMDB ID | HMDB0032044 |
| ChEBI ID | 179380 |
| Wikidata | Q27261969 |
| FEMA Number | 3500 |
| PubChem CID | 61455 |
| JECFA Number | 199 |
| Nikkaji Number | J149.337J |
| DSSTox Substance ID | DTXSID4064921 |
| Lipid Maps ID (LM_ID) | LMFA07010908 |
| Metabolomics Workbench ID | 45227 |
| European Community (EC) Number | 233-105-7 |
| PubChem Reference Collection SID | 500789768 |
| MEP ID | _25Q1B3FMP |
physicochemical properties
| XLogP3 | 3.7 |
| Density | 0.853-0.857 |
| Complexity | 130 |
| Exact Mass | 186.161979940 |
| Fragrances | Fragrance Ingredient (Hexyl isovalerate) -> IFRA transparency List |
| Solubility | soluble in alcohol, most fixed oils; insoluble in water |
| Boiling Point | 215.00 °C. @ 760.00 mm Hg |
| Formal Charge | 0 |
| Food Additives | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Flavoring Agents | EU Flavoring substances |
| Heavy Atom Count | 13 |
| Molecular Weight | 186.29 |
| Refractive Index | 1.417-1.421 |
| Monoisotopic Mass | 186.161979940 |
| Isotope Atom Count | 0 |
| Physical Description | colourless liquid/pungent, fruity odour |
| Rotatable Bond Count | 8 |
| Kovats Retention Index | Standard polar: 1433 |
| Hydrogen Bond Donor Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Topological Polar Surface Area | 26.3 Ų |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
Safety information
Primary Hazards：
Not Classified
Regulatory Information：
New Zealand EPA Inventory of Chemical Status: Butanoic acid, 3-methyl-, hexyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information：
Chemical Assessment: IMAP assessments - Butanoic acid, 3-methyl-, hexyl ester: Human health tier I assessment
Hazard Classes and Categories：
Not Classified
Production methods and uses
purpose
Uses：
CPDat Function Use: cpdatfun
Use Classification：
Flavoring Agents -> JECFA Flavorings Index
Related
upstream information
No upstream information yet
downstream information
No downstream information yet
MSDS
Found 0 shareMSDS
