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

概要

used for protection against mosquitoes and biting flies

名称と識別子

優先名称: 2-Butyl-2-ethyl-1,3-propanediol
IUPAC: 2-butyl-2-ethylpropane-1,3-diol
現地名: 2-ブチル-2-エチル-1,3-プロパンジオール
英語名: 2-Butyl-2-ethyl-1,3-propanediol
分子式: C9H20O2
分子量: 160.25

名称と別名

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

名称をさらに表示

2-ブチル-2-エチル-1,3-プロパンジオールブチルエチルプロパンジオール2-ブチル-2-エチルプロパン-1,3-ジオール3,3-ビス(ヒドロキシメチル)ヘプタン2-エチル-2-ブチル-1,3-プロパンジオール3,3-ジメチロールヘプタン2-エチル-2-(ヒドロキシメチル)-1-ヘキサノールヘプタン-3,3-ジメタノール2-ブチル-2-エチル-1,3-プロパンジオ-ル2-ブチルー2-エチル-1,3-プロパンジオール２ｎブチル２エチル１，３プロパンジオル2-n-ブチル-2-エチル-1，3-プロパンジオール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

データベース識別子

CAS: 115-84-4
PubChem CID: 61038
DTXSID: DTXSID8041400
ChEMBL: CHEMBL3185639
UNII: 61P3KJ8K4Y
EC Number: 204-111-7
Nikkaji: J5.274D

物性

構造計算による物性

XLogP: 1.8
極性表面積: 40.5 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 6
重原子数: 11
形式電荷: 0
複雑度: 87.6

実験および物理化学的性質

SpringerMaterials PropertiesDensity

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

Physical DescriptionOther Solid

物理化学的性質

融点: 41 · 41-44 °C (lit.)
沸点: 178 °C/50 · 178 °C/50 mmHg (lit.)
比重(密度): 0 · 0,93 g/cm3
屈折率: 1.4587 · 1.4587
闪点: 230 °F · >230 °F
溶解性: almost transparency in Methanol
酸解離定数(Pka): 14.54 · 14.54±0.10(Predicted)
色: White to Almost white
化粧品成分の機能: 保湿剤スキンコンディショニング
InChI: InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3
InChIKey: DSKYSDCYIODJPC-UHFFFAOYSA-N
SMILES: C(O)C(CCCC)(CC)CO
LogP: 1.709 · 1.709 (est)
CAS データベース: 115 · 115-84-4(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2-Butyl-2-ethyl-1,3-propanediol (115-84-4)

化学的性質

化学的特性white crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 4 件

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%)

安全データ

wgk: 1
tsca: TSCA listed
rtecs: TY3605000
hs_code: 2905.39.9000
risk_code: 36/37/38
化審法: (2)-240, (2)-2391
hazard_code: Xi
safety_code: 26-37/39

化学と産業

用途と製造

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

Consumer UsesMonomers

Industry UsesIntermediate

General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

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

応用分野

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

一般的な説明2-Butyl-2-ethyl-1,3-propanediol undergoes bulk polycondensation with diacid monomer (terephthalic acid) to yield poly(ethylene terephthalate) copolymers.

調製方法 · 1 件

2-Butyl-2-ethyl-1,3-propanediol (BEPD) is produced either by the salt-free procedure based on aldol addition followed by hydrogenation or by the classical combination of hydroxymethylation catalyzed by alkali hydroxides and Cannizzaro-type disproportionation with formaldehyde. The reaction is very exothermic and rapid and can be controlled by the addition rate of the base catalyst. The raw material, 2-ethylhexanal, is produced from n-butyraldehyde by aldol condensation and selective hydrogenation steps which increases the production cost of BEPD compared to, e.g., neopentyl glycol. The world production of 2-butyl-2-ethyl-1,3-propanediol is estimated at about 10 000 t/a; the producers are Chisso, Kyowa Hakko, and Perstorp.