4-(Heptyloxy)phenol

HCID 25641

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Basic information

CAS: 13037-86-0
Standard SMILES: CCCCCCCOc1ccc(O)cc1
InChIKey: HZBABTUFXQLADL-UHFFFAOYSA-N
Molecular formula: C13H20O2
Average molar mass: 208.3 g/mol
Monoisotopic mass: 208.14632988

Overview

4-Heptyloxyphenol is an aromatic ether.

Names & identifiers

Preferred name: 4-(Heptyloxy)phenol
IUPAC: 4-heptoxyphenol
English name: 4-Heptyloxyphenol
Molecular formula: C13H20O2
Molecular weight: 208.3

Names & synonyms

4-Heptyloxyphenol13037-86-04-(HEPTYLOXY)PHENOL4-heptoxyphenolp-(Heptyloxy)phenolp-n-HeptyloxyphenolPhenol, p-(heptyloxy)-DTXSID5022483W9GSE02182J27.312KAC-45594RefChem:523580

Show more names

4-(heptyloxy)-HEPTYLOXYPHENOLp-(heptyloxy)-pheno4-(heptyloxy)-pheno

DTXCID602483627-297-5Phenol, 4-(heptyloxy)-p-heptyloxyphenol4-n-HeptyloxyphenolAC 45594AC45594Hydroquinone Monoheptyl Ether

Database identifiers

CAS: 13037-86-0
PubChem CID: 25641
DTXSID: DTXSID5022483
ChEMBL: CHEMBL193558
ChEBI: CHEBI:34406
UNII: W9GSE02182
EC Number: 627-297-5
Nikkaji: J27.312K

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 7
Heavy atoms: 15
Formal charge: 0
Complexity: 139

Physicochemical properties

Melting point: 60 · 60-63 °C (lit.)
Boiling point: 307.5 °C · 307.5°C (rough estimate)
Density: 0.9962 · 0.9962 (rough estimate)
refractive index: 1.486 · 1.4860 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: 10 mM · Soluble in DMSO > 10 mM
pka: 10.35 · 10.35±0.15(Predicted)
form: powder to crystal
color: White to Light yellow to Light orange
InChI: 1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3
InChIKey: HZBABTUFXQLADL-UHFFFAOYSA-N
SMILES: CCCCCCCOc1ccc(O)cc1
CAS DataBase Reference: 13037 · 13037-86-0(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 9 GSE02182 · W9GSE02182
EPA Substance Registry System: 4 · Phenol, 4-(heptyloxy)- (13037-86-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
RTECS: 4860000 · SL4860000
TSCA: TSCA listed
HS Code: 2909.5 · 2909.50.5000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 40 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 CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: SL4860000
hs_code: 2909.50.5000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPhenol, 4-(heptyloxy)-: ACTIVE

Applications

Uses4-(Heptyloxy)phenol was used to treat bovine luteal cells.

General Description4-(Heptyloxy)phenol is an steroidogenic factor-1 (SF-1) agonist. The effect of 4-(heptyloxy)phenol on the secretion of estradiol and oxytocin (OT) from granulosa cells was studied.