基本情報
- CAS
40379-24-6- 標準SMILES
CC(=O)OCCC(C)CC(C)(C)C- InChIKey
DGKXDLCVQSQVBC-UHFFFAOYSA-N- 分子式
- C11H22O2
- 平均分子量
- 186.29 g/mol
- 単同位体質量
- 186.16197994
概要
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.
名称と識別子
- 優先名称
- 3,5,5-Trimethylhexyl acetate
- IUPAC
- 3,5,5-trimethylhexyl acetate
- 現地名
- 酢酸 3,5,5-トリメチルヘキシル
- 英語名
- 3,5,5-TRIMETHYLHEXYL ACETATE
- 分子式
- C11H22O2
- 分子量
- 186.29
名称と別名
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
名称をさらに表示
酢酸 3,5,5-トリメチルヘキシル3,5,5-トリメチルヘキシル=アセタート酢酸3,5,5-トリメチルヘキシル3,5,5-トリメチルヘキシルアセテ-ト3,5,5-トリメチルヘキシル アセタートINONYL 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
物性
構造計算による物性
- XLogP
- 3.5
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 6
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 156
実験および物理化学的性質
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
物理化学的性質
- 融点
- -26 °C · -26°C (estimate)
- 沸点
- 209 °C · 209 °C
- 比重(密度)
- 0 · 0,87 g/cm3
- 蒸気圧
- 1.36 hPa · 1.36hPa at 25℃
- 屈折率
- 1.42 · 1.4200-1.4230
- 闪点
- 79 °C · 79°C
- 外見
- clear liquid
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
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
化学と産業
用途と製造
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
応用分野
天然物の起源Has apparently not been reported to occur in nature.
調製方法
製造方法From trimethylhexanol by acetylation (Arctander, 1969).
上流・下流製品情報
下流製品
サプライヤー42 社
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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