基本情報
- CAS
88-41-5- 標準SMILES
CC(=O)OC1CCCCC1C(C)(C)C- InChIKey
FINOAUDUYKVGDS-UHFFFAOYSA-N- 分子式
- C12H22O2
- 平均分子量
- 198.3 g/mol
- 単同位体質量
- 198.16197994
名称と識別子
- 優先名称
- 2-tert-Butylcyclohexyl acetate
- IUPAC
- (2-tert-butylcyclohexyl) acetate
- 現地名
- 酢酸2-(tert-ブチル)シクロヘキシル
- 英語名
- O-tert-Butylcyclohexyl acetate
- 分子式
- C12H22O2
- 分子量
- 198.3
名称と別名
2-tert-Butylcyclohexyl acetate88-41-5o-tert-Butylcyclohexyl acetateVerdox2-t-Butylcyclohexyl acetateGrumex2-tert-Butylcyclohexanol acetateo-t-Butylcyclohexyl acetateDTXSID30361051-Acetoxy-2-tert-butylcyclohexane2-(1,1-Dimethylethyl)cyclohexanol acetateEINECS 201-828-7
名称をさらに表示
酢酸2-tert-ブチルシクロヘキシル酢酸2-(1,1-ジメチルエチル)シクロヘキシル酢酸2-(tert-ブチル)シクロヘキシル2-tert-ブチルシクロヘキシル=アセタート酢酸[2-(1,1-ジメチルエチル)シクロヘキシル]2-(1,1-ジメチルエチル)シクロヘキシル=アセタート2-(1,1-ジメチルエチル)シクロヘキサノールアセタートメンソネ-ト2-tert-ブチルシクロヘキサン-1-イル＝アセタート酢酸2-(ｔｅｒｔ-ブチル)シクロヘキシル (異性体混合物)酢酸２－ｔ－ブチルシクロヘキシル2-Tertiary Butyl Cyclohexyl Acetateortho TertiaryButyl Cyclohexyl AcetateORTHOLATEPOMMELIONEYLANAT, ORTHO-O-TERT-BUTYLCYCLOHEX
2-(1,1-Dimethylethyl)cyclohexyl acetateCYCLOHEXANOL, 2-(1,1-DIMETHYLETHYL)-, ACETATEDTXCID1016105364FV60913Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetateBELDOXRefChem:4836792-T-BUTYLCYCLOHEXYL ACETATE [INCI]
データベース識別子
- CAS
88-41-5- PubChem CID
- 62334
- DTXSID
DTXSID3036105- ChEMBL
CHEMBL3185907- EC Number
- 201-828-7、683-341-3
- Nikkaji
- J68.543G
物性
構造計算による物性
- XLogP
- 3.6
- 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
- 3
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 203
実験および物理化学的性質
CosmeticsSolvent
FragrancesFragrance Ingredient (2-tert-Butylcyclohexyl acetate) -> IFRA transparency List
Physical DescriptionLiquid; Dry Powder; Liquid; CBI; Other Solid
物理化学的性質
- 沸点
- 221 °C · 221 °C(lit.)
- 比重(密度)
- 0.959 · 0.9590 (rough estimate)
- 屈折率
- 1.472 · 1.4720 (estimate)
- 闪点
- 194 °F · >194 °F
- 貯蔵温度
- Store at room temperature
- 溶解性
- Almost insoluble in water, poorly soluble in Propylene glycol, soluble in alcohol and oils.
- 臭い (Odor)
- 100 %で。フルーティ · 100.00%で。フルーティ ウッディ グリーン アップル ハーブ
- においのタイプ
- フルーティーな
- Henry's Law Constant
- 9.9 · 9.9×10-3 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- 化粧品成分の機能
- 香料香料
- InChI
- InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3
- InChIKey
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 1.4% (38 of 2678) of reports.
H411 (96.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2678 reports by companies from 19 notifications to the ECHA C&L Inventory.
Not Classified
Not Classified
危険有害性情報
Regulatory Information
Chemical: Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate
Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanol, 2-(1,1-dimethylethyl)-, 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)
2-tert-butylcyclohexyl acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Aquatic Chronic 2 (96.9%)
Not Classified
Flammable liquids - Category 4
毒性情報
Toxicity Summary
The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 2-tert-butylcyclohexyl acetate as described in this fragrance ingredient safety assessment. Target data show that it is not genotoxic, provide a calculated Margin of Exposure (MOE) greater than 100 for the repeated dose toxicity and reproductive toxicity endpoints, and show that there are no safety concerns for skin sensitization under the current declared levels of use. 2-tert-butylcyclohexyl acetate is not expected to be photoirritating/photoallergenic based on evaluation of the ultraviolet/visible (UV/Vis) spectra. The local respiratory toxicity endpoint was evaluated using the Threshold of Toxicological Concern (TTC) for a Cramer Class I material and the exposure is below the TTC (1.4 mg/day).
化学と産業
用途と製造
U.S. Production2023: 10,000,000 - <25,000,000 lb
Consumer UsesDeodorizer
Industry UsesFragrance
Household ProductsInformation on 452 consumer products that contain 2-T-Butylcyclohexyl Acetate in the following categories is provided:
Use Classification
Fragrance Ingredients
Cosmetics -> Solvent
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate: ACTIVE
応用分野
使用Verdox is used in preparation method of Sodium Bicarbonate injection.
調製方法
製造方法O-TERT-BUTYLCYCLOHEXYL ACETATE is prepared by Aatylation of 2-terfiary-Butyl cyclohexanol (Verdol).
上流・下流製品情報
上流原料
関連反応
1 件
化合物ノート
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