4-Isopropylbenzoesure

4-Isopropylbenzoic Acid

HCID 10820CAS 536-66-3

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CC(C)c1ccc(C(=O)O)cc1
InChIKey: CKMXAIVXVKGGFM-UHFFFAOYSA-N
Summenformel: C10H12O2
Durchschnittliche Molmasse: 164,2 g/mol
Monoisotopische Masse: 164,08372962

Überblick

P-cumic acid is a cumic acid that consists of benzoic acid substituted by an isopropyl group at position 4. It has a role as a plant metabolite. It is a conjugate acid of a p-cumate.

Namen und Bezeichner

Bevorzugter Name: 4-Isopropylbenzoic Acid
IUPAC: 4-propan-2-ylbenzoic acid
Lokaler Name: 4-Isopropylbenzoesure
Englischer Name: 4-Isopropylbenzoic acid
Summenformel: C10H12O2
Molmasse: 164.2

Namen und Synonyme

4-Isopropylbenzoic acid536-66-3Cuminic acidCUMIC ACIDp-Isopropylbenzoic acid4-(1-Methylethyl)benzoic acid4-(propan-2-yl)benzoic acidBenzoic acid, 4-(1-methylethyl)-4-propan-2-ylbenzoic acid6LP0WTM1JBNSC-1907DTXSID6060210

Weitere Namen anzeigen

p-cumicacip-Cuminic acidCuminicAcid>RARECHEM AL BO 0601p-isopropyl-benzoicaci4-Lsopropylbenzoic acid

RefChem:579534DTXCID6041476CHEBI:23412208-642-5p-cumic acidBenzoic acid, p-isopropyl-4-Isopropyl benzoic acidMFCD00002564

Datenbank-Bezeichner

CAS: 536-66-3
PubChem CID: 10820
DTXSID: DTXSID6060210
ChEMBL: CHEMBL116158
ChEBI: CHEBI:28122
UNII: 6LP0WTM1JB
EC Number: 208-642-5
Nikkaji: J6.354A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 155

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesBoiling point

LogP · 2 Einträge

3.40

3.24

Solubility0.151 mg/mL at 25 °C

Melting Point117 - 118 °C

Physical DescriptionSolid

Ionization Efficiency · 6 Einträge

Negative

0.05

10.5

Agilent XCT

Electrospray ionization

ammonia (10nM)

Physikochemische Eigenschaften

Schmelzpunkt: 117 · 117-120 °C (lit.)
Siedepunkt: 271.8 °C · 271.8°C
Dichte: 4 · d4 1.162
Brechungsindex: 1.5198 · 1.5198 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: alcohol: soluble(lit.)
Aggregatzustand: Crystalline Powder
pka: 4.35 · 4.35±0.10(Predicted)
Farbe: White
Geruch (Odor): Very faint, green-woody-spicy odor, resembling sap from wood, yet overall dry
Wasserlöslichkeit: sparingly soluble
Merck: 14 · 14,2618
InChI: 1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKey: CKMXAIVXVKGGFM-UHFFFAOYSA-N
SMILES: CC(C)c1ccc(cc1)C(O)=O
CAS Datenbank: 536 · 536-66-3(CAS DataBase Reference)
NIST chemische Informationen: 4 · Benzoic acid, 4-(1-methylethyl)-(536-66-3)
EPA chemische Informationen: 4 · 4-Isopropylbenzoic acid (536-66-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: Benzoic acid, 4-(1-methylethyl)-

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163990
RTECS-Nr.: DH3850500
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 4-(1-methylethyl)-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden4-Isopropylbenzoic acid (cuminic acid) was used in the synthesis of three new triorganotin carboxylates bearing methyl, butyl and phenyl substituents at tin, respectively. The products were fully characterized by spectroscopic and thermal techniques, with regard to the coordination number of tin atom, in solution and in the solid state.