3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone

HCID 100877

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Basic information

CAS: 58905-32-1
Standard SMILES: CC(C)(C)C(=O)Cn1cncn1
InChIKey: FMWWRALTYIWZEB-UHFFFAOYSA-N
Molecular formula: C8H13N3O
Average molar mass: 167.21 g/mol
Monoisotopic mass: 167.10586205

Names & identifiers

Preferred name: 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
IUPAC: 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
English name: 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Molecular formula: C8H13N3O
Molecular weight: 167.21

Names & synonyms

3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one58905-32-13,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanoneDTXSID80207651RefChem:1065612DTXCID30130142261-489-63,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one118089-57-9MFCD004663791-Butanone,3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-824RRR96HJ

Show more names

3,3-Dimethyl-1-[1,2,4]triazol-1-yl-butan-2-one1,2,4-Triazol-1-ylpinacolin1,2,4-TRIAZLOE -3,3-DIMETHYL-BUTANONE3,3-dimethyl-1-(1,2,4-triazole)-2-butanone3,3-DIMETHYL-1-(1H-1,2,4-TRIAZOLE-1-YL)-2-BUTANONE2-Butanone, 3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one(WXC09032)

EINECS 261-489-6UNII-824RRR96HJSCHEMBL19681521,2,4-triazol-1-yl-pinacolin1-1H-1,2,4-triazolyl pinacoloneSTL507724AKOS009992755HWG 1608-triazole-pinacoline (M18)

Database identifiers

CAS: 58905-32-1
PubChem CID: 100877
DTXSID: DTXSID80207651
UNII: 824RRR96HJ
EC Number: 261-489-6
Nikkaji: J138.313B

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 47.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 62 · 62-64 °C
Boiling point: 283.3 · 283.3±42.0 °C(Predicted)
Density: 1.09 · 1.09±0.1 g/cm3(Predicted)
storage temp.: Room Temperature
solubility: Chloroform; Ethyl Acetate; Methanol
form: Solid
pka: 2.37 · 2.37±0.10(Predicted)
color: White
FDA UNII: 824 RRR96HJ · 824RRR96HJ
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Uses & manufacturing

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Applications · 1 item

Uses3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone is an intermediate in synthesizing Paclobutrazol-(phenyl-d4). It is a labeled version of Paclobutrazol (P133000), which is a triazole fungicide used as an plant growth retardant in inhibiting gibberellin biosynthesis.