기본 정보
- 표준 SMILES
CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC- InChIKey
WEAPVABOECTMGR-UHFFFAOYSA-N- 분자식
- C14H22O8
- 평균 분자량
- 318.32 g/mol
- 단동위원소 질량
- 318.13146766
개요
structure in first source
이름 및 식별자
- 우선 이름
- Acetyl Triethyl Citrate
- IUPAC
- triethyl 2-acetyloxypropane-1,2,3-tricarboxylate
- 현지명
- 아세틸구연산
- 영어명
- Triethyl acetyl citrate
- 분자식
- C14H22O8
- 분자량
- 318.32
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
77-89-4- PubChem CID
- 6504
- DTXSID
DTXSID5044576- ChEMBL
CHEMBL2105928- UNII
- 5WBR36T90E
- EC Number
- 201-066-5
- Nikkaji
- J10.678J
물성
구조 계산 물성
- XLogP
- 0.6
- 극성 표면적
- 105 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 395
실험 및 물리화학적 성질
Cosmetics
Cosmetic ingredients (Acetyl Triethyl Citrate) -> CIR (Cosmetic Ingredient Review)
Plasticiser; Film forming
Collision Cross Section
175.4 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID5044576]
174.36 Ų [M+Na]+
물리화학적 성질
- 녹는점
- -42 °C · -42°C
- 끓는 점
- 228 · 228-229 °C/100 mmHg (lit.)
- 밀도
- 1.136 g/mL · 1.136 g/mL at 25 °C (lit.)
- Pour Point
- -42 · -42
- 굴절률
- 20 · n20/D 1.439(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 1 in · Soluble 1 in 140 of water; miscible with acetone, ethanol, and propan-2-ol.
- 물리적 상태
- Liquid
- 색상
- 무색
- 냄새
- 냄새 없는
- BRN
- 1804947 · 1804947
- 화장품 원료 기능
- 필름 형성제향기가소제향수
- InChI
- 1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3
- InChIKey
- WEAPVABOECTMGR-UHFFFAOYSA-N
- SMILES
- O=C(OCC)C(CC(OCC)=O)(CC(OCC)=O)OC(C)=O
- LogP
- 2.17 · 2.170 (est)
- NIST
- 1 · 1,2,3-Propanetricarboxylic acid, 2-acetoxy-, triethyl ester(77-89-4)
- EPA
- 1 · 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl ester (77-89-4)
화학적 성질
Acetyltriethyl citrate occurs as a clear, odorless, practically colorless oily liquid.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 12.9% (207 of 1604) of reports.
Warning
H317 (83.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1604 reports by companies from 5 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl ester
1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, 1,2,3-triethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, 1,2,3-triethyl 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)
REACH registered substance: Triethyl O-acetylcitrate (EC: 201-066-5)
1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl ester: 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.
안전 및 보호
Protective Action Criteria (PAC)
21 [mg/m3]
230 [mg/m3]
1400 [mg/m3]
독성 정보
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- GE8225000
- HS 번호
- 2918150000
- safety_code
- 23-24/25
- 기존화학 물질
- KE-00159
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
Use Classification
Fragrance Ingredients
Cosmetics -> Plasticiser; Film forming
General Manufacturing Information
Plastics Material and Resin Manufacturing
1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, 1,2,3-triethyl ester: ACTIVE
응용 분야
용도ATEC is produced by the reaction of citric acid triethyl ester with acetic acid anhydride. It is used as a solvent plasticizer for cellulose nitrate and cellulose acetate.
일반 설명Certified pharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards. Triethyl 2-acetylcitrate is widely used in hydrophilic adhesives for medications and in biodegradable composition for papermaking and nonwoven production.
제조 방법
생산 방법Acetyltriethyl citrate is prepared by the esterification of citric acid with ethanol followed by acylation with acetic anhydride.
상·하류 제품 정보
상류 원료
공급사50 곳
추가 설명
정의Aqueous-based pharmaceutical coat- ings.
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