CAS 993-53-3 3,4,4-Trimethyl-1-pentyn-3-ol (HCID 136777)

Substructure search Find similar structures

Basic information

CAS: 993-53-3
Standard SMILES: C#CC(C)(O)C(C)(C)C
InChIKey: XXWIEGOAVMLISY-UHFFFAOYSA-N
Molecular formula: C8H14O
Average molar mass: 126.2 g/mol

Names & identifiers

Preferred name: 3,4,4-Trimethyl-1-pentyn-3-ol
IUPAC: 3,4,4-trimethylpent-1-yn-3-ol
English name: 3,4,4-Trimethyl-1-pentyn-3-ol
Molecular formula: C8H14O
Molecular weight: 126.2

Names & synonyms

3,4,4-Trimethyl-1-pentyn-3-ol993-53-3RefChem:10656563,4,4-trimethylpent-1-yn-3-ol3,4,4,-Trimethyl-1-pentyn-3-olMFCD00041602NSC47968SCHEMBL236304SCHEMBL285117581-Pentyn-3-ol,3,4,4-trimethyl-NSC 47968NSC-47968

Show more names

TIMTEC-BB SBB0090221-Pentyn-3-ol, 3,4,4-trimethyl-3,4,4-TRIMETHYL-1-PENTYN-3-OL 98%

SBB009022AKOS006228989(S)-3,4,4-trimethylpent-1-yn-3-olDB-0062693,4,4-TRIMETHYL-1-PENTYN-3-OL;TIMTEC-BB SBB009022;3,4,4-TRIMETHYL-1-PENTYN-3-OL 98%;3,4,4-trimethylpent-1-yn-3-ol

Database identifiers

CAS: 993-53-3
PubChem CID: 136777
Nikkaji: J1.086.274D

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 144

Physicochemical properties

Boiling point: 142 · 142-144°C
Density: 0 · 0,868 g/cm3
refractive index: 1.442 · 1.4420
Flash point: 39 °C · 39°C
pka: 13.34 · 13.34±0.29(Predicted)
BRN: 1742361 · 1742361
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
RIDADR: 1987 · 1987
HazardClass: 3 · 3
PackingGroup: III