Heptanoic acid, 2-acetyl-, ethyl ester
Basic information
- CAS
24317-94-0- Standard SMILES
CCCCCC(C(C)=O)C(=O)OCC- InChIKey
XIGZBCUFFUBWDM-UHFFFAOYSA-N- Molecular formula
- C11H20O3
- Average molar mass
- 200.27 g/mol
- Monoisotopic mass
- 200.1412445
Names & identifiers
- Preferred name
- Heptanoic acid, 2-acetyl-, ethyl ester
- IUPAC
- ethyl 2-acetylheptanoate
- English name
- Ethyl 2-pentylacetoacetate
- Molecular formula
- C11H20O3
- Molecular weight
- 200.27
Names & synonyms
Ethyl 2-acetylheptanoateHeptanoic acid, 2-acetyl-, ethyl esterUNII-S67X93ZTKQS67X93ZTKQEINECS 246-157-0NSC 67887NSC-67887AI3-06004DTXSID30865144RefChem:145671DTXCID10813587XIGZBCUFFUBWDM-UHFFFAOYSA-N
Show more names
Ethyl2-pentylacetoacetateethyl 2-ethanoylheptanoateEthyl 2-Amylacetoacetate >amylacetoaceticacidethylester2-acetyl-heptanoicaciethylester
24317-94-0ethyl 2-pentylacetoacetateEthyl 2-AmylacetoacetateMFCD000593802-N-Amylacetoacetic acid ethyl esterethyl 2-acetyl heptanoateETHYL AMYLACETOACETATESCHEMBL4135628
Database identifiers
- CAS
24317-94-0- PubChem CID
- 91162
- DTXSID
DTXSID30865144- UNII
- S67X93ZTKQ
- EC Number
- 246-157-0
- Nikkaji
- J150.385E
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 187
Physicochemical properties
- Boiling point
- 117 °C · 117 °C / 10mmHg
- Density
- 0.94 · 0.94
- refractive index
- 1.429 · 1.4290-1.4320
- storage temp.
- Refrigerator, Under inert atmosphere
- solubility
- Chloroform (Slightly), Ethanol (Slightly)
- form
- Oil
- pka
- 12.08 · 12.08±0.46(Predicted)
- color
- Colourless
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 2.759 · 2.759 (est)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 67 X93ZTKQ · S67X93ZTKQ
- NIST Chemistry Reference
- 2 · Heptanoic acid, 2-acetyl-, ethyl ester(24317-94-0)
- EPA Substance Registry System
- 2 · Ethyl 2-acetylheptanoate (24317-94-0)
- Symbol(GHS)
- 7 · GHS07
- Signal word
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: Heptanoic acid, 2-acetyl-, ethyl ester
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H319
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHeptanoic acid, 2-acetyl-, ethyl ester: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…