기본 정보
- CAS
40379-24-6- 표준 SMILES
CC(=O)OCCC(C)CC(C)(C)C- InChIKey
DGKXDLCVQSQVBC-UHFFFAOYSA-N- 분자식
- C11H22O2
- 평균 분자량
- 186.29 g/mol
- 단동위원소 질량
- 186.16197994
개요
Isononyl acetate appears as a clear colorless liquid with a sweet ester odor. Less dense than water. Vapors heavier than air. Eye contact may cause irritation. Frequent or prolonged skin contact may cause irritation and dermatitis. Vapors irritate the eyes and respiratory tract and may cause headaches and dizziness. Vapors are anesthetic and may have other central nervous system effects. Vapors may also cause liver and kidney disorder. Ingestion of the liquid into the respiratory system may cause bronchopneumonia or pulmonary edema.
이름 및 식별자
- 우선 이름
- 3,5,5-Trimethylhexyl acetate
- IUPAC
- 3,5,5-trimethylhexyl acetate
- 현지명
- 3,5,5-트리메틸 헥실아세테이트
- 영어명
- 3,5,5-TRIMETHYLHEXYL ACETATE
- 분자식
- C11H22O2
- 분자량
- 186.29
이름 및 동의어
3,5,5-Trimethylhexyl acetateNonanyl acetate1-Hexanol, 3,5,5-trimethyl-, acetateEINECS 261-245-9DTXSID00412703,5,5-Trimethylhexan-1-ol acetateUNII-9HMD71U17ZBRN 1758391VANORIS9HMD71U17ZAcetic Acid 3,5,5-Trimethylhexyl Ester1-Hexanol, 3,5,5-trimethyl-, 1-acetate
이름 더 보기
3,5,5-트리메틸헥실아세테이트3,5,5-트리메틸헥실아세테이트INONYL ACETATEISONONYLACETATNONISYL ACETATEaceticacidtrimethylester3,5,5-Trimethylhexylacetat3,5,5-trimethyl-1-hexanoacetate3,5,5-Trimethylhexan-1-olacetate3,5,5-Trimethylhexyl Acetate >
3,5,5-Trimethyl-1-hexanol, acetateDTXCID8021270EC 261-245-9ACETIC ACID, 3,5,5-TRIMETHYLHEXYL ESTER4-02-00-00168 (Beilstein Handbook Reference)RefChem:91311254-898-6261-245-9
데이터베이스 식별자
- CAS
40379-24-6、58430-94-7
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 156
실험 및 물리화학적 성질
Fragrances
Fragrance Ingredient (3,5,5-Trimethylhexyl acetate) -> IFRA transparency List
Fragrance Ingredient (Isononyl acetate (isomer unspecified)) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Physical Description
Isononyl acetate appears as a clear colorless liquid with a sweet ester odor. Less dense than water. Vapors heavier than air. Eye contact may cause irritation. Frequent or prolonged skin contact may cause irritation and dermatitis. Vapors irritate the eyes and respiratory tract and may cause headaches and dizziness. Vapors are anesthetic and may have other central nervous system effects. Vapors may also cause liver and kidney disorder. Ingestion of the liquid into the respiratory system may cause bronchopneumonia or pulmonary edema.
Liquid; Other Solid; CBI
물리화학적 성질
- 녹는점
- -26 °C · -26°C (estimate)
- 끓는 점
- 209 °C · 209 °C
- 밀도
- 0 · 0,87 g/cm3
- 증기압
- 1.36 hPa · 1.36hPa at 25℃
- 굴절률
- 1.42 · 1.4200-1.4230
- 인화점
- 79 °C · 79°C
- 물리적 상태
- 투명한 액체
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 11.6% (192 of 1661) of reports.
Warning
H315 (85.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1661 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
This chemical does not meet GHS hazard criteria for 70.2% (127 of 181) of all reports.
유해성 정보
Regulatory Information
Chemical: 1-Hexanol, 3,5,5-trimethyl-, acetate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1-Hexanol, 3,5,5-trimethyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Hexanol, 3,5,5-trimethyl-, 1-acetate 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: Isononyl acetate (EC: 254-898-6)
REACH registered substance: 3,5,5-trimethylhexyl acetate (EC: 261-245-9)
1-Hexanol, 3,5,5-trimethyl-, acetate: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelCombustible Liquid
Fire HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Health HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile
화학 및 산업
용도 및 제조
U.S. Production2023: 8,500,000 - <10,000,000 lb
Consumer UsesSolvent
Industry UsesFragrance
Household ProductsInformation on 78 consumer products that contain Trimethylhexyl Acetate in the following categories is provided:
Use Classification
Fragrance Ingredients
Fragrance Ingredients
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
1-Hexanol, 3,5,5-trimethyl-, 1-acetate: ACTIVE
응용 분야
출처Has apparently not been reported to occur in nature.
제조 방법
From trimethylhexanol by acetylation (Arctander, 1969).
상·하류 제품 정보
하류 제품
공급사42 곳
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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