Basic information
- CAS
5454-22-8- Standard SMILES
CCCCCCCCCCOC(=O)C(C)C- InChIKey
HGOZECVJNYXKMC-UHFFFAOYSA-N- Molecular formula
- C14H28O2
- Average molar mass
- 228.37 g/mol
- Monoisotopic mass
- 228.20893013
Overview
Decyl isobutyrate is a carboxylic ester.
Names & identifiers
- Preferred name
- Decyl isobutyrate
- IUPAC
- decyl 2-methylpropanoate
- English name
- decyl isobutyrate
- Molecular formula
- C14H28O2
- Molecular weight
- 228.37
Names & synonyms
Decyl isobutyrateDecyl 2-methylpropanoate5454-22-8Propanoic acid, 2-methyl-, decyl esterIsobutyric acid, decyl esterDecyl isobutanoateUNII-9R650V46IY9R650V46IYEINECS 226-706-0NSC-23060WE(10:0/3:0(2Me))AI3-30735
Show more names
2-Methylpropionic acid decyl ester
DTXSID7041833NSC 23060RefChem:131367DTXCID5021833226-706-0HGOZECVJNYXKMC-UHFFFAOYSA-NDecyl isobutyrate; Propanoic acid, 2-methyl-, decyl ester; AI3-30735; Decyl 2-methylpropanoate; EINECS 226-706-0; UNII-9R650V4.Isobuttersauredecylester
Database identifiers
- CAS
5454-22-8- PubChem CID
- 79555
- DTXSID
DTXSID7041833- ChEBI
CHEBI:179786- UNII
- 9R650V46IY
- EC Number
- 226-706-0
- Nikkaji
- J210.507A
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 11
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 164
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Physicochemical properties
- Melting point
- -46 °C · -46°C (estimate)
- Boiling point
- 270.19 °C · 270.19°C (estimate)
- Density
- 0.866 · 0.8660
- refractive index
- 1.434 · 1.4340
- LogP
- 5.724 · 5.724 (est)
- FDA UNII
- 9 R650V46IY · 9R650V46IY
- EPA Substance Registry System
- 2 · Decyl 2-methylpropanoate (5454-22-8)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Propanoic acid, 2-methyl-, decyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Chemistry & industry
Applications
UsesDecyl isobutyrate finds use in perfume compositions, flower bases and certain specialties. In Rose and Jasmin, it may help introduce part of the oily-waxy "petal"-like note, so often wanted, and just as often missing. Tuberose, Magnolia, Gardenia, Peony, Freesia, etc. may also benefit from this ester in trace amounts.In Lavender, perhaps along with Coriander, decyl isobutyrate can produce very intriguing notes, and it has equally good effects upon YlangYlang and Labdanum. It represents just one more example of the wealth of possibilities at hand for the truly imaginative and daring perfumer.
Suppliers3 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Additional notes
DefinitionChEBI: Decyl isobutyrate is a carboxylic ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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