기본 정보
- CAS
1115-20-4- 표준 SMILES
CC(C)(CO)COC(=O)C(C)(C)CO- InChIKey
SZCWBURCISJFEZ-UHFFFAOYSA-N- 분자식
- C10H20O4
- 평균 분자량
- 204.26 g/mol
- 단동위원소 질량
- 204.13615912
이름 및 식별자
- 우선 이름
- 3-Hydroxy-2,2-dimethylpropyl hydroxypivalate
- IUPAC
- (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate
- 현지명
- 네오펜틸글리콜모노(하이드록시피발레이트)
- 영어명
- NEOPENTYL GLYCOL MONO(HYDROXYPIVALATE)
- 분자식
- C10H20O4
- 분자량
- 204.26
이름 및 동의어
1115-20-43-Hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropanoateHydroxypivalic acid neopentyl glycol esterEsterdiol 204Hydroxyneopentyl hydroxypivalate3-Hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropionateNeopentyl glycol monohydroxypivalate3-(Hydroxypivaloyloxy)-2,2-dimethylpropanol3-HYDROXY-2,2-DIMETHYLPROPYL HYDROXYPIVALATEEster diol 204DTXSID4027361HSDB 5783
이름 더 보기
네오펜틸글리콜모노(하이드록시피발레이트)HPHPHPNEesterdiol204HYDROXYPIVALAYENEOPENTYLGLYCOLMONO3-hydroxy-2,2-dimethylpropyhydroxypivalylhydroxypivalatehydroxyneopentylhydroxypivalateNEOPENTYL GLYCOL MONO(HYDROXYPIVALATE)Hydroxypivalinsureneopentylglycolester
Propanoic acid, 3-hydroxy-2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl esterCG0A37GAHJNeopental glycol monohydroxypivalateEINECS 214-222-23-Hydroxy-2,2-dimethylpropyl 2,2-dimethylhydracrylateHydracrylic acid, 2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester2,2-Dimethyl-1,3-propanediol Mono(hydroxypivalate)DTXCID507361
데이터베이스 식별자
- CAS
1115-20-4- PubChem CID
- 14218
- DTXSID
DTXSID4027361- ChEMBL
CHEMBL3187512- UNII
- CG0A37GAHJ
- EC Number
- 214-222-2
- Nikkaji
- J56.044H
물성
구조 계산 물성
- XLogP
- 0.8
- 극성 표면적
- 66.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 196
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Other Organic Compounds
Physical Description
Liquid
Solid; [IUCLID] White odorless solid; [MSDSonline]
Collision Cross Section151.6 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4027361]
물리화학적 성질
- 녹는점
- 46 · 46-50°C
- 끓는 점
- 292 °C · 292°C
- 밀도
- 1.01 · 1.01
- 인화점
- 292 °C · 292°C
- 용해도
- 메탄올에 용해됨(거의 투명함).
- 산도 계수 (pKa)
- 14.15 · 14.15±0.10(Predicted)
- 물리적 상태
- powder to crystal
- 색상
- 흰색에서 거의 흰색
- 수용성
- 239 g/L · 239g/L at 25℃
- InChI
- InChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3
- InChIKey
- SZCWBURCISJFEZ-UHFFFAOYSA-N
- SMILES
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 1.3% (5 of 383) of reports.
Danger
H318 (49.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 383 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Propanoic acid, 3-hydroxy-2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester
Propanoic acid, 3-hydroxy-2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 3-hydroxy-2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester 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: 02-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/11791
Other Safety InformationIMAP assessments - Propanoic acid, 3-hydroxy-2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester: Environment tier I assessment
Hazards SummaryAn eye irritant, based on animal studies; [IUCLID] An eye irritant; [MSDSonline]
Hazard Classes and CategoriesEye Dam. 1 (49.6%)
안전 데이터
- tsca
- TSCA listed
- HS 번호
- 2909.49.6000
- risk_code
- 36-41
화학 및 산업
용도 및 제조
Uses
Used to modify polyesters in automotive coatings; [Ullmann]
Painting (Pigments, Binders, and Biocides) [Category: Paint]
U.S. Production2023: 550,000 - <1,000,000 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Propanoic acid, 3-hydroxy-2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester: ACTIVE
응용 분야
개요Neopentyl Glycol Mono(hydroxypivalate) is also known as Hydroxypivalic acid neopentyl glycol ester (HPN). The compound has properties similar to neopentyl glycol but in addition specific characteristics that are responsible for its increasing use. Manufacturers are Eastman Chemical, BASF, and Mitsubishi Gas. World capacity is estimated at 2000 – 2500 t/a. It is highly soluble in polar organic solvents. Both hydroxyl groups undergo the usual reactions of primary alcohols. As with neopentyl glycol, the quaternary structure contributes to the excellent stability of HPN derivatives.
공급사100 곳
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
江西益众化工有限公司15307925109 15350027073 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
上海钰博生物科技有限公司
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