基本情報
- CAS
3613-30-7- 標準SMILES
COC(C)(C)CCCC(C)CC=O- InChIKey
IDWULKZGRNHZNR-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
7-methoxy-3,7-dimethyloctanal has been reported in Houttuynia with data available.
名称と識別子
- 優先名称
- 7-Methoxy-3,7-Dimethyloctanal
- IUPAC
- 7-methoxy-3,7-dimethyloctanal
- 現地名
- 7-メトキシ-3,7-ジメチルオクタナール
- 英語名
- 7-Methoxy-3,7-dimethyloctanal
- 分子式
- C11H22O2
- 分子量
- 186.29
名称と別名
7-Methoxy-3,7-dimethyloctanal3613-30-7MethoxycitronellalOctanal, 7-methoxy-3,7-dimethyl-7-MethoxycitronellalMethoxydihydrocitronellalHydroxycitronellal methyl ether3,7-Dimethyl-7-methoxy-1-octanalDTXSID7038818BRN 1904467EINECS 222-784-5UNII-261VCL42SZ
名称をさらに表示
メトキシジヒドロシトロネラール7-メトキシシトロネラールメトキシシトロネラール3,7-ジメチル-7-メトキシオクタナール7-メトキシ-3,7-ジメチルオクタナールMETHOXY CITRONELLALMethoxycitronellal 77-METHOXY-3,7-DIMETH7-METHOXY CITRONELLAL7-methoxy-3,7-dimethyl-octanahydroxycitronellalmethylether7-methoxy-3.7-dimethylactanal
1-OCTANAL, 3,7-DIMETHYL-7-METHOXY-261VCL42SZAI3-36183J8.182EDTXCID50188187-METHOXY-6,7-DIHYDROCITRONELLAL7-METHOXY-3,7-DIMETHYL-1-OCTANALRefChem:106282
データベース識別子
- CAS
物性
構造計算による物性
- XLogP
- 2.2
- 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
- 7
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 141
実験および物理化学的性質
FragrancesFragrance Ingredient (Methoxycitronellal) -> IFRA transparency List
Physical DescriptionLiquid
物理化学的性質
- 沸点
- 60 °C · 60 °C (0.4 mmHg)
- 比重(密度)
- 0.87 · 0.87
- 屈折率
- 1.4364 · 1.4364-1.4384
- 闪点
- 98 °C · 98 °C
- 溶解性
- Almost insoluble in water, soluble in alcohol and oils, fairly soluble in Propylene glycol.
- 外見
- slightly oily liquid
- 色
- 無色の液体。
- 臭い (Odor)
- 100 %で。新鮮なメロンの花のユリの甘い · 100.00%で。新鮮なメロンの花のユリの甘い
- においのタイプ
- 花柄
- 化粧品成分の機能
- 香料
- InChI
- 1S/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h9-10H,5-8H2,1-4H3
- InChIKey
- IDWULKZGRNHZNR-UHFFFAOYSA-N
- SMILES
- O=CCC(C)CCCC(C)(C)OC
- LogP
- 2.365 · 2.365 (est)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 99.2% (127 of 128) of all reports.
Not Classified
Aggregated GHS information provided per 128 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Octanal, 7-methoxy-3,7-dimethyl-
Octanal, 7-methoxy-3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octanal, 7-methoxy-3,7-dimethyl- 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: 7-methoxy-3,7-dimethyloctanal (EC: 222-784-5)
Octanal, 7-methoxy-3,7-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Chemicals with limited data availability that are used in fragrances: Human health tier II assessment
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- WGK 2
- tsca
- TSCA listed
- 毒性
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1975). Quistad, Staiger & Schooley (1974) described methoxycitronellal as non-toxic to mammals, giving the LD50 in rats again as > 5 g/kg
- hs_code
- 29124990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 24/25
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
U.S. Production2023: 116,668 lb
Consumer UsesFragrance
Industry UsesFragrance
Use ClassificationFragrance Ingredients
General Manufacturing Information
Other (requires additional information)
Octanal, 7-methoxy-3,7-dimethyl-: ACTIVE
応用分野
天然物の起源Has apparently not been reported to occur in nature.
使用It is used in many types of floral fragrances, in floral bases, particularly recommended for Ylang-Ylang bases. It blends very well with the “rose” alcohols, with the Cinnamic derivatives and with the Eugenols, Benzylacetate and other common ingredients. It needs more fixation than Hydroxycitronellal which in itself is a fixative, but it also offers fresh-green, almost vegetable-green notes, not found in Hydroxycitronellal, and not found so pleasantly effective in Cyclamen aldehyde. Its softness makes it easy to use, hard to overdose.
調製方法
製造方法By catalytic methylation of hydroxycitronellal (Arctander, 1969)
上流・下流製品情報
下流製品
サプライヤー30 社
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
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化合物ノート
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