[S,(-)]-7-ヒドロキシ-3,7-ジメチルオクタナールジメチルアセタール
Hydroxycitronellal dimethyl acetal
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基本情報
- CAS
141-92-4- 標準SMILES
COC(CC(C)CCCC(C)(C)O)OC- InChIKey
QCJVKUULZGKQDG-UHFFFAOYSA-N- 分子式
- C12H26O3
- 平均分子量
- 218.33 g/mol
- 単同位体質量
- 218.18819469
概要
8,8-Dimethoxy-2,6-dimethyl-2-octanol is a tertiary alcohol.
名称と識別子
- 優先名称
- Hydroxycitronellal dimethyl acetal
- IUPAC
- 8,8-dimethoxy-2,6-dimethyloctan-2-ol
- 現地名
- [S,(-)]-7-ヒドロキシ-3,7-ジメチルオクタナールジメチルアセタール
- 英語名
- 8,8-Dimethoxy-2,6-dimethyloctan-2-ol
- 分子式
- C12H26O3
- 分子量
- 218.33
名称と別名
Hydroxycitronellal dimethyl acetal8,8-Dimethoxy-2,6-dimethyloctan-2-ol141-92-4Laurine dimethyl acetal8,8-Dimethoxy-2,6-dimethyl-2-octanolHydroxycitronellal DMA2-Octanol, 8,8-dimethoxy-2,6-dimethyl-1,1-Dimethoxy-3,7-dimethyl-7-octanolFEMA No. 2585OCTANAL, 7-HYDROXY-3,7-DIMETHYL-, DIMETHYL ACETALNSC 764127-Hydroxy-3,7-dimethyloctanal dimethyl acetal
名称をさらに表示
8,8-ジメトキシ-2,6-ジメチル-2-オクタノールヒドロキシシトロネラールジメチルアセタール7-ヒドロキシ-3,7-ジメチルオクタナールジメチルアセタール(-)-ヒドロキシシトロネラールジメチルアセタール[S,(-)]-7-ヒドロキシ-3,7-ジメチルオクタナールジメチルアセタール(+)-ヒドロキシシトロネラールジメチルアセタール[R,(+)]-7-ヒドロキシ-3,7-ジメチルオクタナールジメチルアセタールヒドロキシジヒドロシトロネラールジメチルアセタールヒドロキシシトロネラ-ルジメチルアセタ-ル8,8-ジメトキシ-2,6-ジメチルオクタン-2-オールFEMA 2585SKL1163Nsc76412hydroxycitronellaldmalaurinedimethylacetalHYDRCITRONELLAL DIMETHYL ACETALHydroxycitronella dimethyl acetal
DTXSID4047547Citronellal hydrate dimethylacetalEINECS 205-510-9UNII-K989V651N4AI3-05824NSC-76412K989V651N4DTXCID2027547
データベース識別子
- CAS
141-92-4- PubChem CID
- 8863
- DTXSID
DTXSID4047547- ChEMBL
CHEMBL3184842- ChEBI
CHEBI:172458- UNII
- K989V651N4
- EC Number
- 205-510-9
- Nikkaji
- J1.192D
物性
構造計算による物性補完中
- XLogP
- 2.4
- 極性表面積
- 38.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 8
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 153
実験および物理化学的性質
FragrancesFragrance Ingredient (Hydroxycitronellal dimethyl acetal) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.925-0.930
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water and glycerol; slightly soluble in alcohol; soluble in oils
1 ml in 2 ml 50% alcohol (in ethanol)
Boiling Point
252.00 °C. @ 760.00 mm Hg
252 °C
Refractive Index1.441-1.444
Physical Descriptioncolourless, slightly oily liquid with delicate green floral taste and floral odour
物理化学的性質
- 沸点
- 252 °C · 252 °C(lit.)
- 比重(密度)
- 0.928 g/mL · 0.928 g/mL at 25 °C(lit.)
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 97.5% (1549 of 1589) of all reports.
Not Classified
Aggregated GHS information provided per 1589 reports by companies from 4 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 2-Octanol, 8,8-dimethoxy-2,6-dimethyl-
2-Octanol, 8,8-dimethoxy-2,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
毒性情報
Toxicity Summary
The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of hydroxycitronellal dimethyl acetal as described in this fragrance ingredient safety assessment. Data from read-across analog hydroxycitronellal diethyl acetal (CAS # 7779-94-4) show that hydroxycitronellal dimethyl acetal is not expected to be genotoxic. The repeated dose, reproductive, and local respiratory toxicity endpoints were evaluated using the Threshold of Toxicological Concern (TTC) for a Cramer Class I material, and the exposure is below the TTC (0.03 mg/kg/day, 0.03 mg/kg/day, and 1.4 mg/day, respectively). Data show that there are no safety concerns for skin sensitization under the current declared levels of use. It is not expected to be photoirritating/photoallergenic based on an evaluation of the ultraviolet/visible (UV/Vis) spectra.
Environmental Fate/Exposure Summary
The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of hydroxycitronellal dimethyl acetal as described in this fragrance ingredient safety assessment. It was found not to be Persistent, Bioaccumulative, and Toxic (PBT) as per the International Fragrance Association (IFRA) Environmental Standards, and its risk quotients (RQs), based on its current volume of use (VoU) in Europe and North America (i.e., Predicted Environmental Concentration/Predicted No Effect Concentration [PEC/PNEC]), are less than 1.
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Octanol, 8,8-dimethoxy-2,6-dimethyl-: ACTIVE
応用分野
用途香料・香辛料
説明Hydroxycitronellal dimethyl acetal has a light, green, flowery odor similar to hydroxycitronellal. This substance is usually prepared from hydroxycitronellal and methyl alcohol in the presence of a catalyst.
天然物の起源Reported found in kumquat peel oil
使用Flavoring agent in foods, perfumery.
調製方法
製造方法Usually prepared from hydroxycitronellal and methyl alcohol in the presence of a catalyst.
上流・下流製品情報
上流原料
関連反応
2 件
化合物ノート
読み込み中…