4-Hexyloxyphenol

HCID 29354

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Basic information

CAS: 18979-55-0
Standard SMILES: CCCCCCOc1ccc(O)cc1
InChIKey: XIIIHRLCKLSYNH-UHFFFAOYSA-N
Molecular formula: C12H18O2
Average molar mass: 194.27 g/mol
Monoisotopic mass: 194.13067981

Names & identifiers

Preferred name: 4-Hexyloxyphenol
IUPAC: 4-hexoxyphenol
English name: 4-Hexyloxyphenol
Molecular formula: C12H18O2
Molecular weight: 194.27

Names & synonyms

4-(HEXYLOXY)PHENOL4-HexyloxyphenolPhenol, 4-(hexyloxy)-4-n-Hexyloxyphenolp-HexyloxyphenolDTXSID4048195UNII-35IMS9L1FE35IMS9L1FEP-HEXOXYPHENOL4-N-HEXOXYPHENOLEINECS 242-713-14-(HEXYLOXY)BENZOLOL

Show more names

4-(hexyloxy)-pheno4-Hexyloxyphenol>4-(HEXYLOXY)BENZENOL4-Hexyloxyphenol,99%HYDROQUINONE MONOHEXYL ETHERHYDROQUINONE MONO-N-HEXYL ETHER

PHENOL, P-(HEXYLOXY)-DTXCID9028170RefChem:99107242-713-1XIIIHRLCKLSYNH-UHFFFAOYSA-N18979-55-04-hexoxyphenolMFCD00002337

Database identifiers

CAS: 18979-55-0
PubChem CID: 29354
DTXSID: DTXSID4048195
ChEMBL: CHEMBL225563
ChEBI: CHEBI:34407
UNII: 35IMS9L1FE
EC Number: 242-713-1
Nikkaji: J27.313I

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 14
Formal charge: 0
Complexity: 128

Physicochemical properties

Melting point: 45 · 45-47 °C (lit.)
Boiling point: 112 °C · 112 °C / 3mmHg
Density: 1.001 · 1.0010 (rough estimate)
refractive index: 1.505 · 1.5050 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: within almost transparency in Methanol
form: powder to crystal
pka: 10.36 · 10.36±0.15(Predicted)
color: White to Light yellow to Light orange
BRN: 473079 · 473079
InChI: 1S/C12H18O2/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,13H,2-5,10H2,1H3
InChIKey: XIIIHRLCKLSYNH-UHFFFAOYSA-N
SMILES: CCCCCCOc1ccc(O)cc1
CAS DataBase Reference: 18979 · 18979-55-0(CAS DataBase Reference)
FDA UNII: 35 IMS9L1FE · 35IMS9L1FE
EPA Substance Registry System: 4 · Phenol, 4-(hexyloxy)- (18979-55-0)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS07,GHS09
Signal word: Danger
Hazard statements: 319 · H319-H302-H315-H318-H335-H411
Precautionary statements: 261 · P261-P273-P280-P305+P351+P338-P280a-P304+P340-P405-P501a
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,N,Xi
Risk Statements: 22 · 22-36/37/38-51/53
Safety Statements: 26 · 26-36-61-37/39
RIDADR: 3077 · UN 3077 9 / PGIII
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 9 · 9
HS Code: 29095000 · 29095000
Storage Class: 13 · 13 - Non Combustible Solids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2STOT SE 3
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
ridadr: UN 3077 9 / PGIII
hs_code: 29095000
risk_code: 22-36/37/38-51/53
Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS09
hazard_code: Xn,N,Xi
safety_code: 26-36-61-37/39
hazard_class: 9
Storage Class: 13 - Non Combustible Solids
target organs: Respiratory system
Hazard statements: H319-H302-H315-H318-H335-H411
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P273-P280-P305+P351+P338-P280a-P304+P340-P405-P501a

Chemistry & industry

Applications

UsesIntermediates of Liquid Crystals

General Description4-(Hexyloxy)phenol is a lead anti-melanoma agent against B16-F0 melanoma cells with minimal metabolism by rat liver P450 microsomal preparation.