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Basic information
- CAS
998-91-4- Standard SMILES
CCOC(=O)C=C(C)OCC- InChIKey
ZOCYCSPSSNMXBU-UHFFFAOYSA-N- Molecular formula
- C8H14O3
- Average molar mass
- 158.19 g/mol
- Monoisotopic mass
- 158.0942943
Names & identifiers
- Preferred name
- 2-Butenoic acid, 3-ethoxy-, ethyl ester
- IUPAC
- ethyl 3-ethoxybut-2-enoate
- English name
- Ethyl 3-ethoxybut-2-enoate
- Molecular formula
- C8H14O3
- Molecular weight
- 158.2
Names & synonyms
998-91-42-Butenoic acid, 3-ethoxy-, ethyl esterDTXSID8075174RefChem:257936DTXCID6049143Ethyl 3-ethoxy-2-butenoateethyl-3-ethoxybut-2-enoateEthyl-3-ethoxybut-2-eneoateSCHEMBL136952ZOCYCSPSSNMXBU-UHFFFAOYSA-NAKOS028108516DB-057810
Show more names
Ethyl 3-ethoxycrotonateNSC 2321NSC 224119LABOTEST-BB LT01148096Ethyl β-ethoxycrotonateEthyl3-ethoxycrotonate97%Ethyl 3-ethoxybut-2-enoateEthyl 3-ethoxycrotonate 97%
NS00040564F958770
Database identifiers
- CAS
998-91-4- PubChem CID
- 79137
- DTXSID
DTXSID8075174- EC Number
- 213-652-8
Properties
Computed structural propertiesFilling in
- XLogP
- 1.4
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 149
Physicochemical properties
- Melting point
- 30 · 30-32 °C(lit.)
- Boiling point
- 195 · 195-200 °C(lit.)
- Density
- 0.965 · 0.965
- refractive index
- 1.4535 · 1.4535
- Flash point
- 137 °F · 137 °F
- form
- fused solid
- color
- Colourless to off-white
- Water Solubility
- Insoluble in water.
- BRN
- 1757006 · 1757006
- CAS DataBase Reference
- 998 · 998-91-4
- FDA UNII
- 28 C6ULL9XY · 28C6ULL9XY
- EPA Substance Registry System
- 2 · 2-Butenoic acid, 3-ethoxy-, ethyl ester (998-91-4)
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 228 · H228-H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- ridadr
- UN 1325 4.1/PG 2
- hs_code
- 2916199590
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 26-27-36/37/39-24/25
- Hazard statements
- H228-H315-H319-H335
- Precautionary statements
- P210-P261
Chemistry & industry
Applications
UsesEthyl 3-ethoxy-2-butenoate is used as pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Suppliers32 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
Related reactions
5 records
Compound notes
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