Hydroxycitronellal dimethyl acetal (HCID 8863)

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

XLogP: 2.4
極性表面積: 38.7 Å²
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 · 2 件

insoluble in water and glycerol; slightly soluble in alcohol; soluble in oils

1 ml in 2 ml 50% alcohol (in ethanol)

Boiling Point · 2 件

252.00 °C. @ 760.00 mm Hg

252 °C

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.)
屈折率: 20 · n20/D 1.442(lit.)
FEMA: 2585 · 2585 | HYDROXYCITRONELLAL DIMETHYL ACETAL
闪点: 230 °F · >230 °F
溶解性: Almost insoluble in water, insoluble in Glycerin, poorly soluble in Propylene glycol, soluble in akohol and oils.
酸解離定数(Pka): 15.32 · 15.32±0.29(Predicted)
外見: slightly oily liquid
色: Colorless
比重: 0.93 · 0.93
臭い (Odor): 100 %で。リリーローズアセテートワクシーグリーン · 100.00%で。リリーローズアセテートワクシーグリーン
においのタイプ: 花柄
由来生物: synthetic
JECFA Number: 612 · 612
主な用途: フレーバーそして香料
化粧品成分の機能: 香料
InChI: 1S/C12H26O3/c1-10(9-11(14-4)15-5)7-6-8-12(2,3)13/h10-11,13H,6-9H2,1-5H3
InChIKey: QCJVKUULZGKQDG-UHFFFAOYSA-N
SMILES: COC(CC(C)CCCC(C)(C)O)OC
LogP: 1.78 · 1.78
NISTの化学物質情報: 2 · 2-Octanol, 8,8-dimethoxy-2,6-dimethyl-(141-92-4)
EPAの化学物質情報: 2 · 2-Octanol, 8,8-dimethoxy-2,6-dimethyl- (141-92-4)

化学的性質

化学的特性Colorless liquid; light floral odor.Soluble in most fixed oils, mineral oil, and propylene glycol; insoluble in glycerol. Combustible.

安全と法規制

GHS分類

GHS Classification · 3 件

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 · 2 件

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 · 1 件

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 · 1 件

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.

安全データ

wgk: 2
tsca: TSCA listed
rtecs: RG7900000
毒性: Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Shelanski, 1973).
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

Use Classification · 4 件

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 · 4 件

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

スルファニル酸 [R,(+)]-7-ヒドロキシ-3,7-ジメチルオクタナール Sulfonic acid

サプライヤー24 社

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

广东百科试剂有限公司13532366769 13686183698 · [email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

[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

基本情報

概要