p-Octylbenzoic acid

HCID 19147

Notes Reactions

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Basic information

CAS: 3575-31-3
Standard SMILES: CCCCCCCCc1ccc(C(=O)O)cc1
InChIKey: ZQLDNJKHLQOJGE-UHFFFAOYSA-N
Molecular formula: C15H22O2
Average molar mass: 234.33 g/mol
Monoisotopic mass: 234.16197994

Names & identifiers

Preferred name: p-Octylbenzoic acid
IUPAC: 4-octylbenzoic acid
English name: 4-n-Octylbenzoic acid
Molecular formula: C15H22O2
Molecular weight: 234.33

Names & synonyms

4-Octylbenzoic acidBenzoic acid, 4-octyl-p-Octylbenzoic acidEINECS 222-692-5p-n-Octyl benzoic acidPWH5I1J38KNSC 173066BRN 1954607UNII-PWH5I1J38KNSC-173066DTXSID40630884-09-00-01962 (Beilstein Handbook Reference)

Show more names

4-octyl-benzoicacip-octyl-benzoicaciTIMTEC-BB SBB008601RARECHEM AL BE 05614-n-OctylbenzoicAcid>

RefChem:169370DTXCID8039085222-692-5ZQLDNJKHLQOJGE-UHFFFAOYSA-N3575-31-34-n-Octylbenzoic acidPara-octylbenzoic acidBENZOIC ACID, p-OCTYL-

Database identifiers

CAS: 3575-31-3
PubChem CID: 19147
DTXSID: DTXSID4063088
ChEMBL: CHEMBL3273770
UNII: PWH5I1J38K
EC Number: 222-692-5
Nikkaji: J25.151H

Properties

Computed structural properties

XLogP: 6.1
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 8
Heavy atoms: 17
Formal charge: 0
Complexity: 205

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical diffusion

Physicochemical properties

Melting point: 97 · 97-98 °C(lit.)
Boiling point: 361.43 °C · 361.43°C (estimate)
Density: 1.002 · 1.002
refractive index: 1.5262 · 1.5262 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.36 · 4.36±0.10(Predicted)
color: Crystals from EtOH (aq)
Water Solubility: 2 · Soluble in methanol, hot hexane, hot ethanol and 2-propanol and toluene. Insoluble in water.
BRN: 1954607 · 1954607
InChI: 1S/C15H22O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3,(H,16,17)
InChIKey: ZQLDNJKHLQOJGE-UHFFFAOYSA-N
SMILES: CCCCCCCCc1ccc(cc1)C(O)=O
CAS DataBase Reference: 3575 · 3575-31-3(CAS DataBase Reference)
FDA UNII: 5 I1J38K · PWH5I1J38K
EPA Substance Registry System: 4 · Benzoic acid, 4-octyl- (3575-31-3)
UNSPSC Code: 12352103 · 12352103
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H227
Precautionary statements: 501 · P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xn
Risk Statements: 36 · 36/37-22
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
RTECS: 5945000 · DH5945000
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#10074

Safety & regulation

GHS classification

GHS Classification · 4 items

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 2 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 CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
rtecs: DH5945000
hs_code: 29163990
Toxicity: LD50 ivn-mus: 56 mg/kg CSLNX* NX#10074
risk_code: 36/37-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H227
Precautionary statements: P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235