Basic information
- CAS
21884-26-4- Standard SMILES
CC(=O)CCC(=O)OC(C)C- InChIKey
MGJRGGIHFUREHT-UHFFFAOYSA-N- Molecular formula
- C8H14O3
- Average molar mass
- 158.19 g/mol
- Monoisotopic mass
- 158.0942943
Names & identifiers
- Preferred name
- Isopropyl levulinate
- IUPAC
- propan-2-yl 4-oxopentanoate
- English name
- isopropyl 4-oxovalerate
- Molecular formula
- C8H14O3
- Molecular weight
- 158.2
Names & synonyms
Isopropyl 4-oxovalerateisopropyl levulinatePentanoic acid, 4-oxo-, 1-methylethyl ester2-Propyl Levulinate8B7CLH9MLKNSC-40953iso-Propyl 4-oxopentanoateDTXSID50176284EINECS 244-630-6NSC 40953LEVULINIC ACID, ISOPROPYL ESTERAI3-31914
Show more names
ISO-PROPYL-4-OXOPENTANOATELevulinic acid isopropyl ester4-Oxopentanoic acid isopropyl esterpropan-2-yl 4-oxopentanoate (Pentanoic acid, 4-oxo-,1-methylethyl
RefChem:792181DTXCID9098775244-630-6Isopropyl 4-oxopentanoate21884-26-4propan-2-yl 4-oxopentanoateiso-Propyl levulinateMFCD19347183
Database identifiers
- CAS
21884-26-4- PubChem CID
- 89084
- DTXSID
DTXSID50176284- UNII
- 8B7CLH9MLK
- EC Number
- 244-630-6
- Nikkaji
- J43.454J
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 149
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Boiling point
- 209.3 °C · 209.3°C (estimate)
- Density
- 0.9842 · 0.9842
- refractive index
- 1.442 · 1.4420
- FLAVIS Number
- 9.833 · 09.833 | iso-Propyl 4-oxopentanoate
- storage temp.
- Sealed in dry,Room Temperature
- LogP
- 0.792 · 0.792 (est)
- FDA UNII
- 8 B7CLH9MLK · 8B7CLH9MLK
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330
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: Pentanoic acid, 4-oxo-, 1-methylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Pentanoic acid, 4-oxo-, 1-methylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330
Chemistry & industry
Suppliers24 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
武汉泰凯塞科技有限公司027-86697669 13986148687 · [email protected]
Shenzhen Excellent Biotech Co., Ltd.13480692018 · [email protected]
上海昶衍化工科技有限公司021-20242659 18930833303 · [email protected]
上海寰川实业有限公司021-61478794 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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