Phenol, 4-(octyloxy)-

HCID 77412

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 3780-50-5
Standard SMILES: CCCCCCCCOc1ccc(O)cc1
InChIKey: HFRUPPHPJRZOCM-UHFFFAOYSA-N
Molecular formula: C14H22O2
Average molar mass: 222.32 g/mol
Monoisotopic mass: 222.16197994

Names & identifiers

Preferred name: Phenol, 4-(octyloxy)-
IUPAC: 4-octoxyphenol
English name: 4-Octyloxyphenol
Molecular formula: C14H22O2
Molecular weight: 222.32

Names & synonyms

4-(octyloxy)phenol3780-50-5Phenol, 4-(octyloxy)-p-(Octyloxy)phenolEINECS 223-243-6DTXSID1063190RefChem:861226DTXCID8039409223-243-64-(n-Octyloxy)phenol4-n-octyloxyphenol4-octoxyphenol

Show more names

P-Octoxyphenol4-(octyloxy)-pheno4-n-Octyloxyphenol>4-(N-OCTYLOXY)PHENOL 98%

4-octyloxyphenolp-octyloxyphenolMFCD00045779Hydroquinone Mono-n-octyl Ether4-n-octoxyphenolV8HX9LJN4LSCHEMBL57745SCHEMBL2090760

Database identifiers

CAS: 3780-50-5
PubChem CID: 77412
DTXSID: DTXSID1063190
UNII: V8HX9LJN4L
EC Number: 223-243-6
Nikkaji: J202.620A

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 8
Heavy atoms: 16
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 80 °C · 80°C
Boiling point: 127 °C · 127 °C / 3mmHg
Density: 0.9906 · 0.9906 (rough estimate)
refractive index: 1.484 · 1.4840 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 10.34 · 10.34±0.15(Predicted)
color: White to Light yellow to Light orange
InChI: InChI=1S/C14H22O2/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11,15H,2-7,12H2,1H3
InChIKey: HFRUPPHPJRZOCM-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(OCCCCCCCC)C=C1
CAS DataBase Reference: 3780 · 3780-50-5(CAS DataBase Reference)
EPA Substance Registry System: 4 · Phenol, 4-(octyloxy)- (3780-50-5)
UNSPSC Code: 12352200 · 12352200
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
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-36
Safety Statements: 37 · 37/39-26-37
WGK Germany: 3 · WGK 3
TSCA: TSCA listed
HS Code: 29095000 · 29095000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

Safety data

wgk: WGK 3
tsca: TSCA listed
hs_code: 29095000
risk_code: 36/37/38-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26-37
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPhenol, 4-(octyloxy)-: INACTIVE

Applications

Uses4-Octyloxyphenol is used in the synthesis of anticancer drugs and aromatic ester liquid crystals, and can also be used as a polymerization inhibitor for polymer monomers and a highly effective antioxidant in food and cosmetics.