Basic information
- CAS
2985-50-4- Standard SMILES
CCOC(=O)CC(C)C[N+](=O)[O-]- InChIKey
JKTDAZYGVHGBEO-UHFFFAOYSA-N- Molecular formula
- C7H13NO4
- Average molar mass
- 175.18 g/mol
- Monoisotopic mass
- 175.0844579
Names & identifiers
- Preferred name
- Ethyl 3-methyl-4-nitrobutanoate
- IUPAC
- ethyl 3-methyl-4-nitrobutanoate
- English name
- 3-METHYL-4-NITRO-BUTYRIC ACID ETHYL ESTER
- Molecular formula
- C7H13NO4
- Molecular weight
- 175.18
Names & synonyms
2985-50-4ETHYL 3-METHYL-4-NITROBUTANOATEDTXSID90469682RefChem:343477DTXCID804205003-METHYL-4-NITRO-BUTYRIC ACID ETHYL ESTER3-METHYL-4-NITRO-BUTYRICACIDETHYLESTERButanoic acid, 3-methyl-4-nitro-, ethyl esterMFCD09031838SCHEMBL4310347AKOS006290858AKOS015966026
Show more names
3-Methyl-4-nitro-butyric acid methyl esterButanoic acid,3-methyl-4-nitro-, ethyl ester
SY276991A10550F813017
Database identifiers
- CAS
2985-50-4- PubChem CID
- 11629676
- DTXSID
DTXSID90469682- Nikkaji
- J1.738.621B
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 163
Physicochemical properties
- Boiling point
- 84 · 84-86 °C(Press: 1 Torr)
- Density
- 1.097 g/cm3 · 1.097 g/cm3
- pka
- 8.52 · 8.52±0.50(Predicted)
Chemistry & industry
Suppliers6 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
河北贝克曼生物科技有限公司15961617865 15961617865 · [email protected]
上海渤腾医药科技有限公司13524892556 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…