Methyl 2-amino-2,3-dimethylbutanoate

HCID 13018902

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Basic information

CAS: 151858-52-5
Standard SMILES: COC(=O)C(C)(N)C(C)C
InChIKey: OQQLWOQWKDIFEB-UHFFFAOYSA-N
Molecular formula: C7H15NO2
Average molar mass: 145.2 g/mol

Names & identifiers

Preferred name: Methyl 2-amino-2,3-dimethylbutanoate
IUPAC: methyl 2-amino-2,3-dimethylbutanoate
English name: Isovaline, 3-methyl-, methyl ester (9CI)
Molecular formula: C7H15NO2
Molecular weight: 145.2

Names & synonyms

methyl 2-amino-2,3-dimethylbutanoate151858-52-5Isovaline, 3-methyl-, methyl ester (9CI)methyl 2-amino-2,3-dimethylbutyrateMFCD16769895SCHEMBL4511104OQQLWOQWKDIFEB-UHFFFAOYSA-Nmethyl2-amino-2,3-dimethylbutanoateAKOS011776154methyl 2-amino-2,3-dimethyl-butyratemethyl 2-amino-2,3-dimethyl-butanoate3-trimethylaminopropionic acid methylester

Show more names

Valine, 2-methyl-, methyl ester

BS-27697DB-351816EN300-211899

Database identifiers

CAS: 151858-52-5
PubChem CID: 13018902
EC Number: 155-245-7
Nikkaji: J2.509.529D

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 134

Physicochemical properties

Boiling point: 163.099 · 163.099±13.00 °C(Press: 760.00 Torr)(predicted)
Density: 0.957 · 0.957±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 7.713 · 7.713±0.25(predicted)
HS Code: 2922498590 · 2922498590

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.