CAS 865233-34-7 3-(4-Hydroxyphenyl)hex-4-ynoic acid (HCID 59855136)

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Basic information

CAS: 865233-34-7
Standard SMILES: CC#CC(CC(=O)O)c1ccc(O)cc1
InChIKey: QFYGPUAIMQUIOO-UHFFFAOYSA-N
Molecular formula: C12H12O3
Average molar mass: 204.22 g/mol

Names & identifiers

Preferred name: 3-(4-Hydroxyphenyl)hex-4-ynoic acid
IUPAC: 3-(4-hydroxyphenyl)hex-4-ynoic acid
English name: 3-(4-hydroxyphenyl)hex-4-ynoicacid
Molecular formula: C12H12O3
Molecular weight: 204.22

Names & synonyms

3-(4-Hydroxyphenyl)hex-4-ynoic acid865233-34-73-(4-Hydroxyphenyl)hex-4-ynoicacidMFCD21605732(+/-)-3-(4-Hydroxy-phenyl)-hex-4-ynoic acid(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid3-(4-Hydroxyphenyl)-4-hexynoic acid3-(4-hydroxyphenyl)-hex-4-ynoic acidSCHEMBL435278QFYGPUAIMQUIOO-UHFFFAOYSA-NQJB23334AKOS030528134

Show more names

EOS-61962Benzenepropanoic acid, 4-hydroxy-β-1-propyn-1-yl-

PB39655SB109283-(4-hydroxyphenyl)-hex-4-inoic acidAS-61925SY024583DB-179017CS-0059917W17587

Database identifiers

CAS: 865233-34-7
PubChem CID: 59855136
EC Number: 196-596-6
Nikkaji: J2.749.544C

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 276

Physicochemical properties

Boiling point: 398.2 · 398.2±37.0 °C(Predicted)
Density: 1.234 · 1.234±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 4.23 · 4.23±0.10(Predicted)
Appearance: Light yellow to yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HS Code: 2918290090 · 2918290090