4-Propylbenzoic acid

HCID 137601

Notes Reactions

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Basic information

CAS: 2438-05-3
Standard SMILES: CCCc1ccc(C(=O)O)cc1
InChIKey: ATZHGRNFEFVDDJ-UHFFFAOYSA-N
Molecular formula: C10H12O2
Average molar mass: 164.2 g/mol
Monoisotopic mass: 164.08372962

Overview

4-propylbenzoic acid is an alkylbenzene.

Names & identifiers

Preferred name: 4-Propylbenzoic acid
IUPAC: 4-propylbenzoic acid
English name: 4-Propylbenzoic acid
Molecular formula: C10H12O2
Molecular weight: 164.2

Names & synonyms

4-Propylbenzoic acidDTXSID5046564DTXCID3026564RefChem:526582607-366-62438-05-34-n-Propylbenzoic acidMFCD000139964-propyl benzoic acidp-n-Propyl benzoic acid3P1V85E45O4-Propylbenzoic acid, 97%

Show more names

3BA4-propylbenzoateCompound Fr13836TIMTEC-BB SBB006558Right propyl benzoate4-PropylbenzoicAcid>p-n-Propyl benzoic acid

Tox21_112358AC7845AKOS000153018NSC-168993NCGC00166226-01AC-18362AS-10796P-PROPYLBENZOIC ACID

Database identifiers

CAS: 2438-05-3
PubChem CID: 137601
DTXSID: DTXSID5046564
ChEMBL: CHEMBL116159
ChEBI: CHEBI:167819
UNII: 3P1V85E45O
EC Number: 607-366-6
Nikkaji: J134.401C

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 146

Experimental & physicochemical properties

LogP3.42

Physicochemical properties

Melting point: 142 · 142-144 °C (lit.)
Boiling point: 288.61 °C · 288.61°C (estimate)
Density: 1.067 · 1.0670 (estimate)
refractive index: 1.5198 · 1.5198 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: very faint turbidity in Methanol
form: Needles or Crystalline Powder
pka: 4.37 · 4.37±0.10(Predicted)
color: White to yellow
BRN: 1934550 · 1934550
InChI: InChI=1S/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12)
InChIKey: ATZHGRNFEFVDDJ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(CCC)C=C1
CAS DataBase Reference: 2438 · 2438-05-3(CAS DataBase Reference)
FDA UNII: 3 P1V85E45O · 3P1V85E45O
NIST Chemistry Reference: 4 · 4-N-propylbenzoic acid(2438-05-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.

Warning

H315 (97.9%): 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.