2-Butyl-2-ethyl-1,3-propanediol (HCID 61038)

개요

used for protection against mosquitoes and biting flies

이름 및 식별자

우선 이름: 2-Butyl-2-ethyl-1,3-propanediol
IUPAC: 2-butyl-2-ethylpropane-1,3-diol
현지명: 2-부틸-2-에틸-1,3-프로판디올
영어명: 2-Butyl-2-ethyl-1,3-propanediol
분자식: C9H20O2
분자량: 160.25

이름 및 동의어

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

이름 더 보기

2-부틸-2-에틸-1,3-프로판디올2-뷰틸-2-에틸-1,3-프로판디올부틸에틸프로판다이올3,3-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 6
무거운 원자 수: 11
형식 전하: 0
복잡도: 87.6

실험 및 물리화학적 성질

SpringerMaterials PropertiesDensity

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

Physical DescriptionOther Solid

물리화학적 성질

녹는점: 41 · 41-44 °C (lit.)
끓는 점: 178 °C/50 · 178 °C/50 mmHg (lit.)
밀도: 0 · 0,93 g/cm3
굴절률: 1.4587 · 1.4587
인화점: 230 °F · >230 °F
용해도: almost transparency in Methanol
산도 계수 (pKa): 14.54 · 14.54±0.10(Predicted)
색상: 흰색에서 거의 흰색
화장품 원료 기능: 보습제피부 컨디셔닝
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)
EPA: 2 · 2-Butyl-2-ethyl-1,3-propanediol (115-84-4)

화학적 성질

white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 4건

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%)

안전 데이터

wgk: 1
tsca: TSCA listed
rtecs: TY3605000
HS 번호: 2905.39.9000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
기존화학 물질: KE-04295

화학 및 산업

용도 및 제조

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

Consumer UsesMonomers

Industry UsesIntermediate

General Manufacturing Information · 2건

All Other Basic Organic Chemical Manufacturing

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

응용 분야

용도2-Butyl-2-ethyl-1,3-propanediol was used in the synthesis of polyesters.

일반 설명2-Butyl-2-ethyl-1,3-propanediol undergoes bulk polycondensation with diacid monomer (terephthalic acid) to yield poly(ethylene terephthalate) copolymers.

제조 방법 · 1건

생산 방법2-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.