4-Isobutylbenzoic acid

HCID 38111

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Basic information

CAS: 38661-88-0
Standard SMILES: CC(C)Cc1ccc(C(=O)O)cc1
InChIKey: VUBBCFWWSKOHTH-UHFFFAOYSA-N
Molecular formula: C11H14O2
Average molar mass: 178.23 g/mol
Monoisotopic mass: 178.09937969

Names & identifiers

Preferred name: 4-Isobutylbenzoic acid
IUPAC: 4-(2-methylpropyl)benzoic acid
English name: 4-Isobutylbenzoic acid
Molecular formula: C11H14O2
Molecular weight: 178.23

Names & synonyms

4-Isobutylbenzoic acid38861-88-04-(2-methylpropyl)benzoic acidBenzoic acid, 4-(2-methylpropyl)-BENZOIC ACID, p-ISOBUTYL-p-isobutylbenzoic acidNSC 168984BRN 2207397UNII-599E5B23F1599E5B23F1NSC-168984P-(2-METHYLPROPYL)BENZOIC ACID

Show more names

8861-88-0IBUPROFEN IMP SIsobutylbenzoicacidIbuprofen Impurity SIBuprofen Impurity 61p-isobutyl-benzoicaciIbuprofen EP Impurity SIbuprofen EP impurities

DTXSID00192116RefChem:99489DTXCID10114607630-992-6641-472-338661-88-0MFCD001916584-iso-Butylbenzoic acid

Database identifiers

CAS: 38661-88-0、38861-88-0
PubChem CID: 38111
DTXSID: DTXSID00192116
ChEMBL: CHEMBL4083814
UNII: 599E5B23F1
EC Number: 630-992-6、641-472-3
Nikkaji: J42.045J

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 167

Physicochemical properties

Melting point: 144 °C · 144°C
Boiling point: 293.1 · 293.1±19.0 °C(Predicted)
Density: 1.059 · 1.059±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 4.32 · 4.32±0.10(Predicted)
color: White to Off-White
Major Application: pharmaceutical
InChI: InChI=1S/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKey: VUBBCFWWSKOHTH-UHFFFAOYSA-N
SMILES: C1C=C(C(=O)O)C=CC=1CC(C)C
CAS DataBase Reference: 38861 · 38861-88-0(CAS DataBase Reference)
FDA UNII: 599 E5B23F1 · 599E5B23F1
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
WGK Germany: 3 · WGK 3
RTECS: 3073800 · DH3073800
HS Code: 2916399090 · 2916399090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 3

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

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

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

Hazard information

Hazard Classes and Categories · 2 items

Acute Tox. 4 (100%)

Acute Tox. 4 (75%)

Safety data

wgk: WGK 3
rtecs: DH3073800
hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications · 1 item

Uses4-Isobutylbenzoic Acid is used in the studies for the identification of the degradation products and potential impurities in Ibuprofen. 4-Isobutylbenzoic Acid is also applied in the determination of related substances in dexibuprofen using HPLC.