기본 정보
- 표준 SMILES
CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC- InChIKey
ZFOZVQLOBQUTQQ-UHFFFAOYSA-N- 분자식
- C18H32O7
- 평균 분자량
- 360.4 g/mol
- 단동위원소 질량
- 360.21480336
개요
Tributyl citrate is a carbonyl compound.
이름 및 식별자
- 우선 이름
- Tributyl Citrate
- IUPAC
- tributyl 2-hydroxypropane-1,2,3-tricarboxylate
- 현지명
- 트리뷰틸 시틀산염
- 영어명
- Tributyl citrate
- 분자식
- C18H32O7
- 분자량
- 360.44
이름 및 동의어
TRIBUTYL CITRATE77-94-1Butyl citratetributyl 2-hydroxypropane-1,2,3-tricarboxylateTri-n-butyl citrateCitroflex 4Citric acid, tributyl ester1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl esterCitric Acid Tributyl EsterMorflex tbcCitroflex c 4NSC-8491
이름 더 보기
트리뷰틸시틀산염트리뷰틸시틀산염트라이부틸시트레이트nsc8491citroflex4Citroflex 4CTributylcitratN-BUTYLCITRATEtributyl ester
2-Hydroxy-1,2,3-propanetricarboxylic acid, tributyl esterDTXSID5051442827D5B1B6S1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-tributyl ester201-071-2tributyl citric acidRefChem:190909DTXCID0030039
데이터베이스 식별자
- CAS
77-94-1- PubChem CID
- 6507
- DTXSID
DTXSID5051442- ChEMBL
CHEMBL2107619- ChEBI
CHEBI:176825- UNII
- 827D5B1B6S
- EC Number
- 201-071-2
- Nikkaji
- J4.216A
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 99.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 17
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 382
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Esters, Other
Polymers
Plastics -> Plasticisers
Plastics -> PUR; PVC (soft)
Cosmetics
Cosmetic ingredients (Tributyl Citrate) -> CIR (Cosmetic Ingredient Review)
Film forming; Solvent; Plasticiser
Plasticizers
Plasticizer
Plasticizer
Density1.05 @25 °C
Endocrine DisruptorsPotential endocrine disrupting compound
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description
Liquid
Colorless or light yellow odorless liquid; [Merck Index]
Collision Cross Section202.7 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID5051442]
물리화학적 성질
- 녹는점
- 300 °C · ≥300 °C(lit.)
- 끓는 점
- 234 °C · 234 °C (17 mmHg)
- 밀도
- 1.043 g/mL · 1.043 g/mL at 20 °C (lit.)
- Pour Point
- -62 · -62
- 굴절률
- 20 · n20/D 1.445
- 인화점
- 300 °C · 300 °C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- Miscible with acetone, ethanol, and vegetable oil; practically insoluble in water.
- 산도 계수 (pKa)
- 11.3 · 11.30±0.29(Predicted)
- 물리적 상태
- 액체
- 색상
- 투명한
- 냄새
- 냄새 없는
- 수용성
- 불용성
- Merck
- 14 · 14,1564
- BRN
- 1806072 · 1806072
- 화장품 원료 기능
- 용제가소제필름 형성제
- InChI
- 1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3
- InChIKey
- ZFOZVQLOBQUTQQ-UHFFFAOYSA-N
- SMILES
- CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC
- LogP
- 4.324 · 4.324 (est)
- NIST
- Butyl citrate(77-94-1)
- EPA
- 1 · 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester (77-94-1)
화학적 성질
Tributyl citrate is a clear, odorless, practically colorless, oily liquid.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 68.4% (255 of 373) of all reports.
Danger
H318 (27.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)
Aggregated GHS information provided per 373 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-tributyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-tributyl 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: 03-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5956
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
No adverse effects observed in 6-8-week oral study of rats at doses up to 20,000 mg/kg/day; [ToxPlanet: EC: CSTEE] Causes somnolence and vascular changes in intraperitoneal lethal-dose studies of mice (LD50 = 2,900 mg/kg); [RTECS] May cause irritation; [Acros Organics MSDS]
Hazard Classes and CategoriesEye Dam. 1 (27.9%)
안전 및 보호
Protective Action Criteria (PAC)
0.88 [ppm]
9.7 [ppm]
43 [ppm]
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
- 3
- tsca
- TSCA listed
- rtecs
- TZ8608000
- ridadr
- UN 2811 6.1/PG 2
- HS 번호
- 29181500
- risk_code
- 25
- hazard_code
- T
- safety_code
- 26-36/37/39-45-24/25
- 기존화학 물질
- KE-34032
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
Uses
CIR ingredient: Tributyl Citrate
Used in polishes, inks, and nitrocellulose lacquers (plasticizer and solvent) and as an anti-foam agent; [Merck Index]
Painting (Solvents) [Category: Paint]
Plastics -> Typical concentration range in plastic materials -> 10.0 - 35.0%
U.S. Production2023: 1,000,000 - <2,500,000 lb
Consumer UsesPlasticizer
Industry UsesPlasticizer
Household ProductsInformation on 41 consumer products that contain Tributyl citrate in the following categories is provided:
Use Classification
Plastics -> Plasticisers
Plastics -> Polymer Type -> PUR; PVC (soft)
Cosmetics -> Film forming; Solvent; Plasticiser
General Manufacturing Information
Paint and Coating Manufacturing
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-tributyl ester: ACTIVE
응용 분야
용도Tributyl Citrate, is a non-phthalate plasticizer, that can be used for the preparation of resins. It can also used for the synthesis of Acetyl Tributyl Cirate, a valuable biodegradable plasticizer of low toxicity, found in nail polish and other cosmetics.
일반 설명Tributyl citrate is an ester of citric acid. It is used to plasticize polymers for coating solid drug dosage forms, tablets and capsules.Certified pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to pharmacopeia primary standards.
제조 방법
생산 방법Tributyl citrate is prepared by the esterification of citric acid with butanol.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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