4-Pentylbenzoic acid

HCID 33479

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Basic information

CAS: 26311-45-5
Standard SMILES: CCCCCc1ccc(C(=O)O)cc1
InChIKey: CWYNKKGQJYAHQG-UHFFFAOYSA-N
Molecular formula: C12H16O2
Average molar mass: 192.25 g/mol
Monoisotopic mass: 192.11502975

Names & identifiers

Preferred name: 4-Pentylbenzoic acid
IUPAC: 4-pentylbenzoic acid
English name: 4-Pentylbenzoic acid
Molecular formula: C12H16O2
Molecular weight: 192.25

Names & synonyms

4-Pentylbenzoic acidBenzoic acid, 4-pentyl-4-n-Pentylbenzoic acid4-Amylbenzoic acidp-Pentylbenzoic acidp-Amylbenzoic acidPara-Pentylbenzoic acidBENZOIC ACID, p-PENTYL-p-n-pentylbenzoic acidNSC 169024ET3KL92DDGEINECS 247-607-9

Show more names

4-pentylbenzoatep-amylbenzoicacid4-pentyl-benzoicacip-pentyl-benzoicaciRARECHEM AL BO 0846TIMTEC-BB SBB007808

BRN 2044798p-n-Amylbenzoic acidUNII-ET3KL92DDGNSC-169024DTXSID60672003-09-00-02551 (Beilstein Handbook Reference)pAmylbenzoic acid4Amylbenzoic acid

Database identifiers

CAS: 26311-45-5
PubChem CID: 33479
DTXSID: DTXSID6067200
UNII: ET3KL92DDG
EC Number: 247-607-9
Nikkaji: J42.032H

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 169

Physicochemical properties

Melting point: 85 · 85-90 °C
Boiling point: 261 °C · 261 °C (746 mmHg)
Density: 1.043 · 1.0430
refractive index: 1.5207 · 1.5207 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Ether, Alcohol
form: powder to crystal
pka: 4.35 · 4.35±0.10(Predicted)
color: Colorless liquid
Water Solubility: insoluble
BRN: 2044798 · 2044798
InChI: 1S/C12H16O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
InChIKey: CWYNKKGQJYAHQG-UHFFFAOYSA-N
SMILES: CCCCCc1ccc(cc1)C(O)=O
CAS DataBase Reference: 26311 · 26311-45-5(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 3 KL92DDG · ET3KL92DDG
NIST Chemistry Reference: 4 · 4-n-Pentylbenzoic acid(26311-45-5)
EPA Substance Registry System: 4 · Benzoic acid, 4-pentyl- (26311-45-5)
UNSPSC Code: 12352103 · 12352103
NACRES: 23 · NA.23
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-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 6273000 · DH6273000
TSCA: TSCA listed
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Toxicity: 50 ivn-mus: · LD50 ivn-mus: 56 mg/kg CSLNX* NX#10073 CONSENSUS REPORTS: Reported in EPA TSCA

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: DH6273000
hs_code: 29163990
Toxicity: LD50 ivn-mus: 56 mg/kg CSLNX* NX#10073 CONSENSUS REPORTS: Reported in EPA TSCA
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313