4-(Hexyloxy)benzoic acid

HCID 70834

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Basic information

CAS: 1142-39-8
Standard SMILES: CCCCCCOc1ccc(C(=O)O)cc1
InChIKey: HBQUXMZZODHFMJ-UHFFFAOYSA-N
Molecular formula: C13H18O3
Average molar mass: 222.28 g/mol
Monoisotopic mass: 222.12559443

Names & identifiers

Preferred name: 4-(Hexyloxy)benzoic acid
IUPAC: 4-hexoxybenzoic acid
English name: 4-Hexyloxybenzoic acid
Molecular formula: C13H18O3
Molecular weight: 222.28

Names & synonyms

4-(Hexyloxy)benzoic acid1142-39-84-Hexyloxybenzoic acidBenzoic acid, 4-(hexyloxy)-Benzoic acid, p-(hexyloxy)-p-(Hexyloxy)benzoic acidP8J3U7WL78NSC-28663DTXSID2061563RefChem:857949DTXCID9033345214-534-9

Show more names

AKOS BBB/256RARECHEM AL BE 0256TIMTEC-BB SBB0081594-Hexyloxybenzoic acOTAVA-BB BB71195725004-(hexyloxy)-benzoicacip-(n-Hexoxy)benzoicacid

4-n-Hexyloxybenzoic acid4-hexoxybenzoic acidp-Hexoylbenzoic acidp-n-Hexyloxybenzoic acidMFCD00013991p-Hexyloxybenzoic acid4-(Hexyloxy)benzoicacidEINECS 214-534-9

Database identifiers

CAS: 1142-39-8
PubChem CID: 70834
DTXSID: DTXSID2061563
ChEMBL: CHEMBL1555953
UNII: P8J3U7WL78
EC Number: 214-534-9
Nikkaji: J26.908E

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 16
Formal charge: 0
Complexity: 195

Physicochemical properties

Melting point: 105 · 105-153 °C(lit.)
Boiling point: 323.46 °C · 323.46°C (rough estimate)
Density: 1.085 · 1.0850 (rough estimate)
refractive index: 1.494 · 1.4940 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: almost transparency in Methanol
form: powder to crystal
pka: 4.49 · 4.49±0.10(Predicted)
color: White to Almost white
BRN: 2210618 · 2210618
InChI: InChI=1S/C13H18O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15)
InChIKey: HBQUXMZZODHFMJ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OCCCCCC)C=C1
CAS DataBase Reference: 1142 · 1142-39-8(CAS DataBase Reference)
FDA UNII: 8 J3U7WL78 · P8J3U7WL78
NIST Chemistry Reference: 4 · 4-(Hexyloxy)benzoic acid(1142-39-8)
EPA Substance Registry System: 4 · Benzoic acid, 4-(hexyloxy)- (1142-39-8)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29189900 · 29189900

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (50%)

Safety data

wgk: 3
tsca: TSCA listed
hs_code: 29189900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313