2-Butenoic acid, 3-amino-, ethyl ester, (2Z)- (HCID 643756)

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 properties

XLogP: 1
Topological polar surface area: 52.3 Å²
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)
CAS DataBase Reference: 626 · 626-34-6(CAS DataBase Reference)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 314 · H314-H335
Precautionary statements: 260 · P260-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
target organs: Respiratory system
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 34 · 34-36/37
Safety Statements: 26 · 26-27-28-36/37/39-45
RIDADR: 3263 · UN 3263 8/PG 2
WGK Germany: 3 · 3
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29224999 · 29224999
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1BSTOT SE 3
Limited Quantities: 1 L · 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)

Safety & regulation

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.