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Hexyl 2-methylbutyrate
CAS number：10032-15-2 molecular formula：C11H22O2
overview
Specs
| Chinese alias | - | ||
| English alias | Butyricacid, 2-methyl-, hexyl ester (8CI); 1-Hexanol 2-methylbutyrate; 2-Methylbutyricacid hexyl ester; Hexyl 2-methylbutanoate; Hexyl 2-methylbutyrate; n-Hexyl2-methylbutyrate | ||
| CAS number | 10032-15-2 | molecular formula | C11H22O2 |
| molecular weight | 186.29 | Exact mass | - |
| PSA | - | logp | - |
numbering system
| CAS | 10032-15-2 |
| UNII | UI17LL5Q4P |
| HMDB ID | HMDB0039215 |
| ChEBI ID | 156491 |
| Wikidata | Q27291087 |
| ChEMBL ID | CHEMBL3561573 |
| FEMA Number | 3499 |
| PubChem CID | 24838 |
| JECFA Number | 208 |
| Deprecated CAS | 144810-17-3 |
| Nikkaji Number | J77.603C |
| DSSTox Substance ID | DTXSID4047599 |
| Lipid Maps ID (LM_ID) | LMFA07010906 |
| Metabolomics Workbench ID | 48462 |
| European Community (EC) Number | 233-106-2 |
| PubChem Reference Collection SID | 505784005 |
| MEP ID | _25Q1B3FMQ |
physicochemical properties
| XLogP3 | XLogP3-AA: 3.8 |
| Density | 0.854-0.859 |
| Complexity | 132 |
| Exact Mass | 186.161979940 |
| Fragrances | Fragrance Ingredient (Hexyl 2-methylbutyrate) -> IFRA transparency List |
| Solubility | soluble in alcohol, most fixed oils; insoluble in water |
| Boiling Point | 105.00 °C. @ 30.00 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 | 1.416-1.421 |
| Monoisotopic Mass | 186.161979940 |
| Isotope Atom Count | 0 |
| Physical Description | colourless liquid/strong, fresh-green, fruity odour |
| Rotatable Bond Count | 8 |
| Kovats Retention Index | Standard polar: 1430 |
| 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 | 1 |
| Undefined Bond Stereocenter Count | 0 |
Safety information
Regulatory Information：
New Zealand EPA Inventory of Chemical Status: Butanoic acid, 2-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, 2-methyl-, hexyl ester: Human health tier I assessment
Hazard Classes and Categories：
Aquatic Chronic 2 (24.1%)
Production methods and uses
purpose
Uses：
EPA CPDat Chemical and Product Categories: cpdat
Household Products：
Household & Commercial/Institutional Products: • Auto Products
Use Classification：
Flavoring Agents -> JECFA Flavorings Index
Related
upstream information
No upstream information yet
downstream information
No downstream information yet
MSDS
Found 1 shareMSDS
10032-15-2 | Hexyl 2-methylbutanoate.pdf
