Basic information
- CAS
18869-42-6- Standard SMILES
COC(=O)C(N)C(C)C- InChIKey
CEMZBWPSKYISTN-UHFFFAOYSA-N- Molecular formula
- C6H13NO2
- Average molar mass
- 131.17 g/mol
- Monoisotopic mass
- 131.09462866
Names & identifiers
- Preferred name
- DL-Valine methylester
- IUPAC
- methyl 2-amino-3-methylbutanoate
- English name
- DL-Valine, Methyl ester
- Molecular formula
- C6H13NO2
- Molecular weight
- 131.17
Names & synonyms
18869-42-6DTXSID60328373DL-Valine methylesterRefChem:339331DTXCID90279480H-DL-Val-OMeMethyl 2-amino-3-methylbutanoatemethyl valinated,l-valine methyl ester(RS)-Valine methyl esterSCHEMBL135981SCHEMBL3636112
Show more names
SCHEMBL5956535CEMZBWPSKYISTN-UHFFFAOYSA-NHMS1787L02methyl 2-amino-3-methyl-butanoateBBL010086NSC197198STK801444AKOS000117073
Database identifiers
- CAS
18869-42-6、6306-52-1- PubChem CID
- 409683
- DTXSID
DTXSID60328373- Nikkaji
- J555.533G
Properties
Computed structural properties
- XLogP
- 0.6
- 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
- 101
Physicochemical properties
- Boiling point
- 56 °C · 56 °C(Press: 14 Torr)
- Density
- 0.968 · 0.968±0.06 g/cm3(Predicted)
- pka
- 7.95 · 7.95±0.33(Predicted)
Chemistry & industry
Suppliers2 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
Related reactions
40 records
Compound notes
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