Basic information
- CAS
5458-59-3- Standard SMILES
CCCCCCCC(=O)OC(C)C- InChIKey
WCGIIHOFOFCKSM-UHFFFAOYSA-N- Molecular formula
- C11H22O2
- Average molar mass
- 186.29 g/mol
- Monoisotopic mass
- 186.16197994
Overview
Isopropyl octanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Isopropyl caprylate
- IUPAC
- propan-2-yl octanoate
- English name
- n-Caprylic acid isopropyl ester
- Molecular formula
- C11H22O2
- Molecular weight
- 186.29
Names & synonyms
5458-59-3ISOPROPYL OCTANOATEisopropyl caprylateOctanoic acid, 1-methylethyl esterGHK5I7U9ZDEINECS 226-721-2Octanoic acid, isopropyl esterNSC-23737WE(/2:0(1Me)/8:0)AI3-30981DTXSID30203007NSC 23737
Show more names
Isopropyloctanoat1-MethylethyloctanoateIsopropyln-Octanoate>octanoicacidisopropylestercaprylicacidisopropylester
RefChem:792160DTXCID90125498226-721-2Isopropyl n-Octanoatepropan-2-yl octanoaten-Caprylic acid isopropyl esterN-CAPRYLICACIDISOPROPYLESTERMFCD00059256
Database identifiers
- CAS
5458-59-3- PubChem CID
- 21606
- DTXSID
DTXSID30203007- ChEBI
CHEBI:179389- UNII
- GHK5I7U9ZD
- EC Number
- 226-721-2
- Nikkaji
- J150.386C
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 130
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Melting point
- -46.2 °C · -46.2°C (estimate)
- Boiling point
- 125 °C · 125°C 40mm
- Density
- 0 · 0,86 g/cm3
- refractive index
- 1.414 to · 1.4140 to 1.4190
- FLAVIS Number
- 9.608 · 09.608 | Isopropyl octanoate
- Flash point
- 94 °C · 94°C
- form
- clear liquid
- color
- Colorless to Almost colorless
- Odor
- 100 % · at 100.00 %. carao banana coconut cognac
- Odor Type
- fruity
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 Information
Chemical: Octanoic acid, 1-methylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Octanoic acid, 1-methylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Safety data
- hs_code
- 2915.90.5050
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
UsesIsopropyl caprylate is mentioned in flavor literature, and occasionally offered commercially as a flavor ester, but it is less natural than the n-propylester, and does not have any advantages over that ester.
Preparation methods
PreparationIsopropyl caprylate is produced by azeotropic esterification of iso-Propanol with n-Octanoic acid.
Upstream & downstream products
Downstream products
Suppliers59 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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