Ibuprofenal

HCID 595156

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Basic information

CAS: 51407-46-6
Standard SMILES: CC(C)Cc1ccc(C(C)C=O)cc1
InChIKey: DMZVZANOMJGHKO-UHFFFAOYSA-N
Molecular formula: C13H18O
Average molar mass: 190.28 g/mol
Monoisotopic mass: 190.1357652

Names & identifiers

Preferred name: Ibuprofenal
IUPAC: 2-[4-(2-methylpropyl)phenyl]propanal
English name: 2-(4-isobutylphenyl)propionaldehyde
Molecular formula: C13H18O
Molecular weight: 190.28

Names & synonyms

51407-46-62-(4-Isobutylphenyl)propanal2-(4-Isobutylphenyl)propionaldehydeIbuprofenalALC8A4Q82TBenzeneacetaldehyde, .alpha.-methyl-4-(2-methylpropyl)-.ALPHA.-METHYL-4-(2-METHYLPROPYL)BENZENEACETALDEHYDEalpha-Methyl-4-(2-methylpropyl)benzeneacetaldehydeRefChem:201214Benzeneacetaldehyde, alpha-methyl-4-(2-methylpropyl)-257-180-02-[4-(2-methylpropyl)phenyl]propanal

Show more names

Ibuprofen AldehydeIbuprofen Impurity 75p-(2-Methylpropyl)hydratropaldehydeα-Methyl-4-isobutylbenzeneacetaldehydeA-METHYL-4-(2-METHYLPROPYL)BENZENEACETALDEHYDEα-Methyl-4-(2-methylpropyl)benzeneacetaldehyde

Ibuprofen Impurity 20EINECS 257-180-0(2RS)-2-[4-(2-Methylpropyl)phenyl]propan-1-al(2RS)-2-[4-(2-Methylpropyl)phenyl]propan-1-al; (2RS)-2-[4-(2-Methylpropyl)phenyl]propan-1-al; 2-(4-isobutylphenyl)propanal; Benzeneacetaldehyde, a-methyl-4-(2-methylpropyl)-UNII-ALC8A4Q82TSCHEMBL1178317SCHEMBL11783182-(4-Isobutylphenyl)propanal #

Database identifiers

CAS: 51407-46-6
PubChem CID: 595156
DTXSID: DTXSID00965721
UNII: ALC8A4Q82T
EC Number: 257-180-0
Nikkaji: J247.520K

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 166

Physicochemical properties

Boiling point: 64 · 64-65 °C(Press: 0.2 Torr)
Density: 0.937 · 0.937±0.06 g/cm3(Predicted)
storage temp.: Hygroscopic, Refrigerator, under inert atmosphere
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
color: Colourless
Stability: Hygroscopic
FDA UNII: 8 A4Q82T · ALC8A4Q82T
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H319-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

Chemistry & industry

Applications

Uses2-(4-Isobutylphenyl)propanal is an impurity of the drug Ibuprofen (I140000), a selective cyclooxygenase inhibitor that also inhibits PGH synthase-1 and PGH synthase-2 with comparable potency.