아세틸구연산
Acetyl Triethyl Citrate
기본 정보
- CAS
77-89-4- 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
77-89-4Acetyl triethyl citrateAcetyltriethyl citrate1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl esterNSC-38875WBR36T90E2-(Acetyloxy)-1,2,3-propanetricarboxylic acid, triethyl esterRefChem:552517201-066-5Triethyl 2-acetoxypropane-1,2,3-tricarboxylateTriethyl O-acetylcitrateATEC
이름 더 보기
아세틸트라이에틸구연산아세틸구연산아세틸트라이에틸구연산아세틸트라이에틸시트레이트트라이에틸 O-아세틸시트레이트O-AcetyLUniplex 82Triethyl Ocitroflexa2
Citroflex A 2Triethyl 2-acetylcitrateTriethyl acetylcitrateO-Acetylcitric acid triethyl esterCitric acid, acetyl triethyl esterCITRIC ACID, TRIETHYL ESTER, ACETATENSC 3887Acetyltriethyl citrate [NF]
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
FragrancesFragrance Ingredient (Acetyl triethyl citrate) -> IFRA transparency List
PlasticizersPlasticizers
Density1.135 @ 20°C
Boiling Point137 °C @760 [mm Hg]
Melting Point-40 °C
Vapor Pressure0.01 [mm Hg] @20 °C
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionLiquid
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
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 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.
Hazard Classes and CategoriesSkin Sens. 1 (83.3%)
안전 및 보호
Protective Action Criteria (PAC)
21 [mg/m3]
230 [mg/m3]
1400 [mg/m3]
독성 정보
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
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
UsesCIR ingredient: Acetyl Triethyl Citrate
U.S. Production2023: 50,000 - <250,000 lb
Industry UsesPlasticizer
Household ProductsInformation on 1 consumer products that contain Acetyl Triethyl Citrate in the following categories is provided:
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
추가 설명
정의Aqueous-based pharmaceutical coat- ings.
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