2-Butenoic acid, 3-amino-, ethyl ester, (2Z)-
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Basic information
- CAS
626-34-6- Standard SMILES
CCOC(=O)/C=C(/C)N- InChIKey
YPMPTULBFPFSEQ-PLNGDYQASA-N- Molecular formula
- C6H11NO2
- Average molar mass
- 129.16 g/mol
Overview
See also: 2-Butenoic acid, 3-amino-, ethyl ester (annotation moved to); Ethyl 3-aminocrotonate (annotation moved to).
Names & identifiers
- Preferred name
- 2-Butenoic acid, 3-amino-, ethyl ester, (2Z)-
- IUPAC
- ethyl (Z)-3-aminobut-2-enoate
- English name
- Ethyl 3-aminocrotonate
- Molecular formula
- C6H11NO2
- Molecular weight
- 129.16
Names & synonyms
2-Butenoic acid, 3-amino-, ethyl ester, (2Z)-RefChem:468022(z)-ethyl 3-aminobut-2-enoateethyl (Z)-3-aminobut-2-enoate7318-00-5ethyl 3-aminobut-2-enoateEthyl 3-amino-2-butenoateethyl-3-aminocrotonateethyl (2Z)-3-aminobut-2-enoateEthyl (Z)-3-aminocrotonateMFCD000080733-Amino-2-butenoic Acid Ethyl Ester
Show more names
(Z)-3-aminobut-2-enoateAURORA KA-7376Ethyl 3-aMinocroton3-amino-2-hexenoateETHYL 3-AMINOCROTONAImpurity of nifedipine3-Aminocrotonate ethyl
Ethyl beta-aminocrotonateNSC-1086MFCD02730138Ethyl 3-aminocrotonate, 98%Ethyl (2Z)-3-amino-2-butenoateethyl-3-2-BUTENOIC ACID,3-AMINO,ETHYL ESTER,(TRANS)3-Aminocrotonic acid ethyl ester
Database identifiers
- CAS
626-34-6、7318-00-5- PubChem CID
- 643756
- UNII
- 95BU74MZ8N
- Nikkaji
- J1.690J、J1.847C
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 129
Physicochemical properties
- Melting point
- 33 · 33-35 °C (lit.)
- Boiling point
- 210 · 210-215 °C (lit.)
- Density
- 1.022 g/mL · 1.022 g/mL at 25 °C (lit.)
- refractive index
- 1.499 · 1.4990
- Flash point
- 207 °F · 207 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 5.32 · 5.32±0.70(Predicted)
- Appearance
- 35 °C · Off-white to light yellow 35°C Liquid
- Water Solubility
- Soluble in water (26 g/L) (25°C).
- Sensitive
- Air & Moisture Sensitive & Hygroscopic
- BRN
- 471284 · 471284
- InChI
- InChI=1S/C6H11NO2/c1-3-9-6(8)4-5(2)7/h4H,3,7H2,1-2H3/b5-4-
- InChIKey
- YPMPTULBFPFSEQ-PLNGDYQASA-N
- SMILES
- C(OCC)(=O)/C=C(\N)/C
- LogP
- 0.39 · 0.390 (est)
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 Information2-Butenoic acid, 3-amino-, ethyl ester, (2Z)-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3263 8/PG 2
- hs_code
- 29224999
- risk_code
- 34-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H314-H335
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1BSTOT SE 3
- Precautionary statements
- P260-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Applications
UsesEthyl 3-aminocrotonate, is used as an intermediate in organic synthesis. It is also used as an active ingredient in pharmaceutical synthesis and feed auxiliary agent. It is also used as an active pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
163 records
Compound notes
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