CAS 115-84-4 2-Butyl-2-ethyl-1,3-propanediol (HCID 61038)

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Basic information

CAS: 115-84-4
Standard SMILES: CCCCC(CC)(CO)CO
InChIKey: DSKYSDCYIODJPC-UHFFFAOYSA-N
Molecular formula: C9H20O2
Average molar mass: 160.25 g/mol
Monoisotopic mass: 160.14632988

Overview

used for protection against mosquitoes and biting flies

Names & identifiers

Preferred name: 2-Butyl-2-ethyl-1,3-propanediol
IUPAC: 2-butyl-2-ethylpropane-1,3-diol
English name: 2-Butyl-2-ethyl-1,3-propanediol
Molecular formula: C9H20O2
Molecular weight: 160.25

Names & synonyms

2-Butyl-2-ethyl-1,3-propanediol115-84-42-Ethyl-2-butyl-1,3-propanediol1,3-PROPANEDIOL, 2-BUTYL-2-ETHYL-3,3-Bis(hydroxymethyl)heptaneDTXSID804140061P3KJ8K4YNSC-406603BUTYL ETHYL PROPANE DIOL (BEPG)DTXCID6021400RefChem:468101204-111-7

Show more names

3,3-DimethylolheptaneHeptane-3,3-dimethanolBUTYL ETHYL PROPANEDIOLFlufenamic Acid Impurity 242-butyl-2-ethyl-3-propanediol2-Ethyl-2-Butylpropanediol-1,3

2-butyl-2-ethylpropane-1,3-diol2-Butyl-2-ethylpropanediolBEPD2-Ethyl-2-butyl-1,3-propandeiolMFCD00004697UNII-61P3KJ8K4YNSC 406603BEP

Database identifiers

CAS: 115-84-4
PubChem CID: 61038
DTXSID: DTXSID8041400
ChEMBL: CHEMBL3185639
UNII: 61P3KJ8K4Y

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 11
Formal charge: 0
Complexity: 87.6

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

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

Physical DescriptionOther Solid

Physicochemical properties

Melting point: 41 · 41-44 °C (lit.)
Boiling point: 178 °C/50 · 178 °C/50 mmHg (lit.)
Density: 0 · 0,93 g/cm3
refractive index: 1.4587 · 1.4587
Flash point: 230 °F · >230 °F
solubility: almost transparency in Methanol
pka: 14.54 · 14.54±0.10(Predicted)
color: White to Almost white
Cosmetics Ingredients Functions: HUMECTANTSKIN CONDITIONING

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 24% (78 of 325) of reports.

Warning

H319 (76%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 325 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 4 items

Chemical: 1,3-Propanediol, 2-butyl-2-ethyl-

1,3-Propanediol, 2-butyl-2-ethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2-butyl-2-ethyl- 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)

Status: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12725

1,3-Propanediol, 2-butyl-2-ethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesEye Irrit. 2 (76%)

Safety data

wgk: 1
tsca: TSCA listed
rtecs: TY3605000
hs_code: 2905.39.9000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Hazard statements: H319

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 400,000 - <550,000 lb

Consumer UsesMonomers

Industry UsesIntermediate

General Manufacturing Information · 2 items

All Other Basic Organic Chemical Manufacturing

1,3-Propanediol, 2-butyl-2-ethyl-: ACTIVE

Applications · 3 items

UsesSynthesis of lubricants, emulsifying agents, insect repellents, plastics.

Uses2-Butyl-2-ethyl-1,3-propanediol was used in the synthesis of polyesters.

General Description2-Butyl-2-ethyl-1,3-propanediol undergoes bulk polycondensation with diacid monomer (terephthalic acid) to yield poly(ethylene terephthalate) copolymers.