3-Phenoxy-1,2-propanediol

HCID 10857CAS 16354-93-1

Substructure search Find similar structures

Basic information

Standard SMILES: OCC(O)COc1ccccc1
InChIKey: FNQIYTUXOKTMDM-UHFFFAOYSA-N
Molecular formula: C9H12O3
Average molar mass: 168.19 g/mol
Monoisotopic mass: 168.07864424

Overview

structure in first source

Names & identifiers

Preferred name: 3-Phenoxy-1,2-propanediol
IUPAC: 3-phenoxypropane-1,2-diol
English name: 3-Phenoxy-1,2-propanediol
Molecular formula: C9H12O3
Molecular weight: 168.19

Names & synonyms

3-PHENOXY-1,2-PROPANEDIOL538-43-2AntodynePhenylglyceryl ether1,2-Propanediol, 3-phenoxy-Phenol glyceryl etherAntodynPhenol glycerol ether1-Phenoxy-2,3-propanediolphenoxypropanediolGlycerol alpha-monophenyl etherGlycerol alpha-phenyl ether

Show more names

u27,462PHENYL GLYCEROL1-O-Phenylglycerolphenolglyceryletherphenolglyceroletherphenylglycerylether

38D39W41IJU 27,462NSC-406489DTXSID90870597PHENOXY PROPANEDIOL 816430RefChem:861737DTXCID00818304208-692-8

Database identifiers

CAS: 16354-93-1、538-43-2、92768-70-2
PubChem CID: 10857
DTXSID: DTXSID90870597
UNII: 38D39W41IJ
EC Number: 208-692-8
Nikkaji: J6.372J

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 110

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Other Organic Compounds

LogP0.7

Vapor Pressure0.00002 [mmHg]

Physical DescriptionSolid; [Merck Index] White powder; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 54 · 54-57 °C
Boiling point: 315 °C · 315 °C
Density: 1.225 · 1.2250
refractive index: 1.5606 · 1.5606 (estimate)
Flash point: 315 °C · 315°C
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly), Water
form: Solid
pka: 13.61 · 13.61±0.20(Predicted)
color: White to Off-White
optical activity: 0.3 ° · 0.3°(C=0.01g/ml CHCL3)
Merck: 14 · 14,7290
Cosmetics Ingredients Functions: SOLVENT
LogP: 0.7 · 0.700
CAS DataBase Reference: 538 · 538-43-2(CAS DataBase Reference)
FDA UNII: 38 D39W41IJ · 38D39W41IJ
NIST Chemistry Reference: 1 · 1,2-Propanediol, 3-phenoxy-(538-43-2)
EPA Substance Registry System: Phenylglyceryl ether (538-43-2)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Safety Statements: 24 · 24/25
RTECS: 1050000 · TZ1050000
HS Code: 29094990 · 29094990
Toxicity: 50 i.p · LD50 i.p. in mice: 1280 mg/kg (Hine)

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (25 of 25) of all reports.

Not Classified

Aggregated GHS information provided per 25 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazards SummaryAn eye irritant; Causes flaccid paralysis and respiratory depression in oral lethal-dose studies of mice; [RTECS] May cause irritation; [Alfa Aesar MSDS] See 3-Methoxy-1,2-propanediol.

Hazard Classes and CategoriesNot Classified