CAS 20587-61-5 Diethylene glycol monobenzoate (HCID 88603)

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Basic information

CAS: 20587-61-5
Standard SMILES: O=C(OCCOCCO)c1ccccc1
InChIKey: DNUPYEDSAQDUSO-UHFFFAOYSA-N
Molecular formula: C11H14O4
Average molar mass: 210.23 g/mol
Monoisotopic mass: 210.08920893

Overview

diethylene glycol monobenzoate has been reported in Santalum album with data available.

Names & identifiers

Preferred name: Diethylene glycol monobenzoate
IUPAC: 2-(2-hydroxyethoxy)ethyl benzoate
English name: 2-(2-hydroxyethoxy)ethyl benzoate
Molecular formula: C11H14O4
Molecular weight: 210.23

Names & synonyms

2-(2-Hydroxyethoxy)ethyl benzoate20587-61-5Diethylene glycol monobenzoateEthanol, 2-[2-(benzoyloxy)ethoxy]-Diethylene glycol benzoateEthanol, 2-(2-(benzoyloxy)ethoxy)-Ethanol, 2,2'-oxybis-, monobenzoateEINECS 243-895-5NSC 71576U8NT2B98P1AI3-13034NSC-71576

Show more names

2-[2-(benzoyloxy)ethoxy]-EthanolBenzoic acid 2-(2-hydroxyethoxy)ethyl ester

DTXSID6041921RefChem:587373DTXCID4021921Ethanol, 2-2-(benzoyloxy)ethoxy-243-895-5MFCD189677612-?(2-?Hydroxyethoxy)?ethyl BenzoateDiethylene glycol, monobenzoate

Database identifiers

CAS: 20587-61-5
PubChem CID: 88603
DTXSID: DTXSID6041921
UNII: U8NT2B98P1
EC Number: 243-895-5
Nikkaji: J48.627B

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 15
Formal charge: 0
Complexity: 175

Experimental & physicochemical properties

Food Contact Substances · 2 items

FCS -> FDA Cumulative Estimated Daily Intake (CEDI)

FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications

Physical DescriptionLiquid

Physicochemical properties

Boiling point: 127 · 127-130 °C(Press: 5 Torr)
Density: 1.1715 g/cm3 · 1.1715 g/cm3
pka: 14.34 · 14.34±0.10(Predicted)
FDA UNII: 8 NT2B98P1 · U8NT2B98P1
EPA Substance Registry System: 2 · Ethanol, 2-[2-(benzoyloxy)ethoxy]- (20587-61-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 3 items

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

Not Classified

Aggregated GHS information provided per 100 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: Ethanol, 2-[2-(benzoyloxy)ethoxy]-

Ethanol, 2-[2-(benzoyloxy)ethoxy]- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanol, 2-[2-(benzoyloxy)ethoxy]- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Ethanol, 2-2-(benzoyloxy)ethoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesNot Classified