기본 정보
- CAS
141-04-8- 표준 SMILES
CC(C)COC(=O)CCCCC(=O)OCC(C)C- InChIKey
RDOFJDLLWVCMRU-UHFFFAOYSA-N- 분자식
- C14H26O4
- 평균 분자량
- 258.35 g/mol
- 단동위원소 질량
- 258.18310931
이름 및 식별자
- 우선 이름
- Diisobutyl Adipate
- IUPAC
- bis(2-methylpropyl) hexanedioate
- 현지명
- 아디프산디이소부틸에스테르
- 영어명
- Diisobutyl adipate
- 분자식
- C14H26O4
- 분자량
- 258.35
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
141-04-8- PubChem CID
- 8831
- DTXSID
DTXSID9036690- ChEMBL
CHEMBL3184260- ChEBI
CHEBI:34708- UNII
- 8OPY05ZY7S
- EC Number
- 205-450-3
- Nikkaji
- J26.287K
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 52.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 18
- 형식 전하
- 0
- 복잡도
- 220
실험 및 물리화학적 성질
Density
0.9534 g/cu cm @ 19 °C
0.950-0.956 (20 °C)
Solubility
Sol in most org solvents; insol in water
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point
278-280 °C
BP: 186-8 °C @ 15 mm Hg
279.00 °C. @ 760.00 mm Hg
280-281 °C
Melting Point
-20 °C
-20.00 °C. @ 760.00 mm Hg
Refractive Index
Index of refraction: 1.4301 @ 20 °C
1.428-1.434
Physical Description
Liquid
Colorless odorless liquid; [Hawley]
Clear colourless liquid; Bland aroma
Kovats Retention Index
1660;1655;1656;1656;1657;1652;1666.5;1660
1691;1699;1680;1699
2132;2119
Collision Cross Section
179.8 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID9036690]
235.89 Ų [2M+Na]+;218.46 Ų [M+Na]+;180.16 Ų [M+Na]+;294.67 Ų [2M+Na]+;167.82 Ų [M+H]+
물리화학적 성질
- 녹는점
- -17 °C · -17°C
- 끓는 점
- 293 °C · 293 °C (lit.)
- 밀도
- 0.954 g/mL · 0.954 g/mL at 25 °C (lit.)
- 증기압
- 15.1 Pa · 15.1Pa at 20℃
- 굴절률
- 20 · n20/D 1.432(lit.)
- FEMA
- 4475 · 4475 | DIISOBUTYL ADIPATE
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Refrigerator
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 기름
- 색상
- 투명 무색
- Specific Gravity
- 0.953 · 0.953 (20/4℃)
- 냄새
- 온화한 에스테르
- 냄새 유형
- 에스테리 향
- 수용성
- 42.7 mg/L · 42.7mg/L at 25℃
- JECFA Number
- 1967 · 1967
- 화장품 원료 기능
- 피부 컨디셔닝피부 컨디셔닝 - 보습제용제가소제향기
- InChI
- 1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
- InChIKey
- RDOFJDLLWVCMRU-UHFFFAOYSA-N
- SMILES
- CC(C)COC(=O)CCCCC(=O)OCC(C)C
- LogP
- 4.3 at · 4.3 at 30℃
- NIST
- Hexanedioic acid, bis(2-methylpropyl) ester(141-04-8)
- EPA
- Diisobutyl adipate (141-04-8)
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 99.7% (339 of 340) of all reports.
Not Classified;Reported as not meeting GHS hazard criteria by 339 of 340 companies (only 0.3% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 340 reports by companies from 3 notifications to the ECHA C&L Inventory.;Reported as not meeting GHS hazard criteria per 339 of 340 reports by companies.;There is 1 notification provided by 1 of 340 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
Chemical: Hexanedioic acid, bis(2-methylpropyl) ester
Hexanedioic acid, 1,6-bis(2-methylpropyl) ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanedioic acid, 1,6-bis(2-methylpropyl) 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: 26-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23508
Hexanedioic acid, bis(2-methylpropyl) ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Increased malformations in fetal rats after treatment of pregnant animals on days 5, 10, and 15 with 1.9 mL/kg; [REPROTOX] Intraperitoneal TDLo (rat) = 595 mg/kg (5-15D preg) for developmental abnormalities; Intraperitoneal LD50 (rat) = 5950 uL/kg; [RTECS] May cause irritation; [MSDSonline]
FDA Requirements
Diisobutyl adipate is an indirect food additive for use only as a component of adhesives.
Prior-Sanctioned Food Ingredients: Substances classified as plasticizers, when migrating from food-packaging material shall include: diisobutyl adipate.
안전 및 보호
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
독성 정보
Non-Human Toxicity Excerpts
DIISOBUTYL ADIPATE WAS LESS TERATOGENIC IN RATS THAN COMPARABLE PHTHALATES WHEN ADMIN DURING GESTATION IN EQUIV FRACTIONS OF RESP LD50 DOSES.
Moderately toxic by intraperitoneal route. Mildly toxic by ingestion. Experimental teratogenic effects.
Antidote and Emergency Treatment
/SRP:/ Basic Treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal ... . /Esters and related compounds/
/SRP:/ Advanced Treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious. Positive pressure ventilation techniques with a bag valve mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias if necessary ... . Start an IV with D5W /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. For hypotension with signs of hypovolemia, administer fluid cautiously. Consider vasopressors if patient is hypotensive with a normal fluid volume. Watch for signs of fluid overload ... . Consider drug therapy for pulmonary edema ... . Use propaparacaine hydrochloride to assist eye irrigation ... . /Esters and related compounds/
규제 정보
Regulatory Information
Chemical: Hexanedioic acid, bis(2-methylpropyl) ester
Hexanedioic acid, 1,6-bis(2-methylpropyl) ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanedioic acid, 1,6-bis(2-methylpropyl) 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: 26-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23508
Hexanedioic acid, bis(2-methylpropyl) ester: Does not have an individual approval but may be used under an appropriate group standard
FDA Requirements
Diisobutyl adipate is an indirect food additive for use only as a component of adhesives.
Prior-Sanctioned Food Ingredients: Substances classified as plasticizers, when migrating from food-packaging material shall include: diisobutyl adipate.
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- AV1480000
- 독성
- LD50 oral in guinea pig: 12300uL/kg
- HS 번호
- 29171200
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39-24/25
- 기존화학 물질
- KE-18683
- 스토리지 클래스
- 10 - Combustible liquids
- 유해 물질 데이터
- 141-04-8(Hazardous Substances Data)
화학 및 산업
약리 정보
용도 및 제조
Uses
CIR ingredient: Diisobutyl Adipate
Used as plasticizer; [Hawley]
Plasticizer
U.S. Production
2023: 100,000 - <250,000 lb;2022: 100,000 - <250,000 lb;2021: 50,000 - <75,000 lb;2020: <25,000 lb
(1986) No Data
Use Classification
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Cosmetics -> Emollient
General Manufacturing Information
Paint and Coating Manufacturing;Textiles, apparel, and leather manufacturing
Hexanedioic acid, 1,6-bis(2-methylpropyl) ester: ACTIVE
Compatible with most natural and synthetic polymers.
응용 분야
용도Diisobutyl Adipate can be used inthe yeast two-hybrid assay to identifyligand-dependent interaction between nuclear hormone receptors and coactivators. It can also be employed in microwave-assisted extraction to determine adipate plasticizers in poly(vinyl chloride). Furthermore,Diisobutyl Adipate is a useful compound for developing antimicrobial agents as antiseptics.
일반 설명Diisobutyl adipate is a bis(2-methylpropyl) ester of adipic acid that is used as a plasticizer and a fatty acid in synthetic oils.
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