Ethyl (2E)-3-(1-pyrrolidinyl)-2-butenoate
Basic information
- CAS
54716-02-8- Standard SMILES
CCOC(=O)/C=C(\C)N1CCCC1- InChIKey
MSOQKPXSIHLODG-CMDGGOBGSA-N- Molecular formula
- C10H17NO2
- Average molar mass
- 183.25 g/mol
- Monoisotopic mass
- 183.12592879
Names & identifiers
- Preferred name
- Ethyl (2E)-3-(1-pyrrolidinyl)-2-butenoate
- IUPAC
- ethyl (E)-3-pyrrolidin-1-ylbut-2-enoate
- English name
- Ethyl (E)-3-(1-pyrrolidino)crotonate
- Molecular formula
- C10H17NO2
- Molecular weight
- 183.25
Names & synonyms
Ethyl 3-(1-pyrrolidinyl)crotonateEINECS 259-303-3Ethyl (2E)-3-(1-pyrrolidinyl)-2-butenoateDTXSID701269080RefChem:592946DTXCID301699706259-303-354716-02-8(E)-Ethyl 3-(pyrrolidin-1-yl)but-2-enoateEthyl (E)-3-(1-pyrrolidinyl)crotonateethyl (E)-3-pyrrolidin-1-ylbut-2-enoateethyl (2E)-3-(pyrrolidin-1-yl)but-2-enoate
Show more names
LABOTEST-BB LT00453998Ethyl (E)-3-pyrrolidinocrotonateEthyl(E-)-3- Pyrrolidinyl crotonateEthyl (E)-3-(1-pyrrolidino)-2-butenoate
MFCD00014097ethyl (e)-3-(1-pyrrolidino)crotonateethyl (E)-3-(pyrrolidin-1-yl)but-2-enoateEthyl (E)-3-(1-pyrrolidinyl)-2-butenoateethyl 3-(pyrrolidin-1-yl)but-2-enoate2-Methyl-3-pyrrolizinopropenoic acid ethyl ester(E)-3-pyrrolidin-1-yl-but-2-enoic acid ethyl esterethyl (Z)-3-(pyrrolidin-1-yl)but-2-enoate
Database identifiers
- CAS
54716-02-8- PubChem CID
- 736203
- DTXSID
DTXSID701269080- UNII
- TS6XHH3FNR
- EC Number
- 259-303-3
- Nikkaji
- J1.108.112F、J326.673G
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Melting point
- 25 · 25-26 °C
- Boiling point
- 125 · 125-126°C 0,8mm
- Density
- 1.036 · 1.036±0.06 g/cm3(Predicted)
- refractive index
- 1.541 · 1.5410
- Flash point
- 125 · 125-126°C/0.8mm
- storage temp.
- 2 · 2-8°C
- form
- Solid
- pka
- 6.56 · 6.56±0.20(Predicted)
- color
- Light yellow to light brown
- BRN
- 1310113 · 1310113
- InChI
- 1S/C10H17NO2/c1-3-13-10(12)8-9(2)11-6-4-5-7-11/h8H,3-7H2,1-2H3/b9-8+
- InChIKey
- MSOQKPXSIHLODG-CMDGGOBGSA-N
- SMILES
- CCOC(=O)\C=C(/C)N1CCCC1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
Warning
H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (11.4%)
Safety data
- wgk
- 3
- hs_code
- 2933998090
- risk_code
- 36/38-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
UsesEthyl (E)-3-(1-pyrrolidinyl)crotonate is a biochemical reagent that can be used as a biological material or organic compound for life science related research[1].
Upstream & downstream products
Downstream products
Related reactions
2 records
Compound notes
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