Basic information
- CAS
630399-84-7- Standard SMILES
CCOC(=O)CC(=O)CC1CC1- InChIKey
CIAYBTYUFUUVDE-UHFFFAOYSA-N- Molecular formula
- C9H14O3
- Average molar mass
- 170.21 g/mol
- Monoisotopic mass
- 170.0942943
Names & identifiers
- Preferred name
- Ethyl 4-cyclopropyl-3-oxobutanoate
- IUPAC
- ethyl 4-cyclopropyl-3-oxobutanoate
- English name
- 4-Cyclopropyl-3-oxo-butyric acid ethyl ester
- Molecular formula
- C9H14O3
- Molecular weight
- 170.21
Names & synonyms
ethyl 4-cyclopropyl-3-oxobutanoate630399-84-7DTXSID80610747RefChem:343945DTXCID20561502819-116-54-CYCLOPROPYL-3-OXO-BUTYRIC ACID ETHYL ESTERMFCD06656674Ethyl4-cyclopropyl-3-oxobutanoateSCHEMBL1015154CIAYBTYUFUUVDE-UHFFFAOYSA-NEthyl 4-cyclopropyl-3-oxobutyrate
Show more names
Cyclopropanebutanoic acid, β-oxo-, ethyl ester4-cyclopropyl-3-oxo-butyric acid ethyl ester, >=95%
ethyl 4-cyclopropyl-3-oxo-butanoateAB1428AKOS006292597SB38022AS-44575SY110446DB-073250CS-0071562
Database identifiers
- CAS
630399-84-7- PubChem CID
- 21099281
- DTXSID
DTXSID80610747- EC Number
- 819-116-5
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 182
Physicochemical properties
- Boiling point
- 232 · 232.0±13.0 °C(Predicted)
- Density
- 1.081 · 1.081±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 10.63 · 10.63±0.46(Predicted)
- Appearance
- Light yellow to yellow Liquid
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H290
- Precautionary statements
- 501 · P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H314-H290
- Precautionary statements
- P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
Chemistry & industry
Suppliers36 total
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Hangzhou Collab Medicine Co.,Ltd.+86-15936229464 · [email protected]
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
合肥瑞洛新材料科技有限公司19567218739 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
上海爱孜康医药研究有限公司18721109360 · [email protected]
上海海皋科技有限公司021-57646680 18306277365 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
台州南峰药物研究所[email protected] 18616377689 · [email protected]
Related reactions
1 records
Compound notes
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