Basic information
- CAS
6335-80-4- Standard SMILES
CCOC(=O)CC(C)NCc1ccccc1- InChIKey
JENQQNDKUFOZAO-UHFFFAOYSA-N- Molecular formula
- C13H19NO2
- Average molar mass
- 221.29 g/mol
- Monoisotopic mass
- 221.14157885
Names & identifiers
- Preferred name
- Ethyl 3-(benzylamino)butanoate
- IUPAC
- ethyl 3-(benzylamino)butanoate
- English name
- ETHYL3-(BENZYLAMINO)BUTANOATE
- Molecular formula
- C13H19NO2
- Molecular weight
- 221.3
Names & synonyms
ethyl 3-(benzylamino)butanoate6335-80-4DTXSID40284761ethyl 3-[benzylamino]butanoateRefChem:343223DTXCID60235912Butanoic acid, 3-[(phenylmethyl)amino]-, ethyl ester(R)-Ethyl 3-(benzylamino)butanoateNSC38818ETHYL3-(BENZYLAMINO)BUTANOATEETHYL (3R)-3-(BENZYLAMINO)BUTANOATESCHEMBL536970
Show more names
YQF4644JENQQNDKUFOZAO-UHFFFAOYSA-NNSC-38818SBB0540983-benzylamino-butyric acid ethyl esterAKOS010984550SB79751DA-34164
Database identifiers
- CAS
6335-80-4- PubChem CID
- 236384
- DTXSID
DTXSID40284761- Nikkaji
- J605.041G
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 200
Physicochemical properties
- Boiling point
- 172 · 172-174 °C(Press: 24 Torr)
- Density
- 1.017 · 1.017±0.06 g/cm3(Predicted)
- pka
- 8.65 · 8.65±0.19(Predicted)
Chemistry & industry
Suppliers4 total
南通敏言生物医药科技有限公司0513-85921823 18662920231 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
南通普悦生物医药有限公司0513-0513-0513-89158300 18014392889 · [email protected]
Related reactions
6 records
Compound notes
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