基本情報
- CAS
7549-37-3- 標準SMILES
COC(C=C(C)CCC=C(C)C)OC- InChIKey
ZSKAJFSSXURRGL-UHFFFAOYSA-N- 分子式
- C12H22O2
- 平均分子量
- 198.3 g/mol
- 単同位体質量
- 198.16197994
概要
has antineoplastic activity; increases E2F transcription factor activity; structure in first source
名称と識別子
- 優先名称
- Citral dimethyl acetal
- IUPAC
- 1,1-dimethoxy-3,7-dimethylocta-2,6-diene
- 現地名
- シトラール ジメチル アセタール
- 英語名
- 1,1-Dimethoxy-3,7-dimethylocta-2,6-diene
- 分子式
- C12H22O2
- 分子量
- 198.3
名称と別名
7549-37-32,6-Octadiene, 1,1-dimethoxy-3,7-dimethyl-DTXSID8044832DTXCID6024832CHEBI:132331RefChem:5774483,7-DIMETHYL-2,6-OCTADIENYL DIMETHYL ACETAL231-434-01,1-Dimethoxy-3,7-dimethylocta-2,6-diene2,6-Octadiene, 1,1-dimethoxy-3,7-dimethyl-, (cis and trans)3,7-Dimethyl-2,6-octadienal dimethyl acetal6ZOD5NW633
名称をさらに表示
シトラール ジメチル アセタール3,7-ジメチル-2,6-オクタジエナールジメチルアセタール1,1-ジメトキシ-3,7-ジメチル-2,6-オクタジエンシトラールジメチルアセタールシトラ-ルジメチルアセタ-ルシトラールジメチルアセタール (cis-, trans-混合物)1,1-ジメトキシ-3,7-ジメチル-2,6-オクタジエン (cis-, trans-混合物)FEMA 2305Citral DiMethyl Acetal (cis- and trans- Mixture)Citral DiMethyl Acetal CITRAL DIMETHYL ACETAL 95+%citraldimethylacetal,mixtureofcisandt1,1-dimethoxy-3,7-dimethyl-6-octadiene1,1-Dimethoxy-3,7-dimethylocta-2,6-dien
Citral dimethyl acetalCitral dimethylacetalFEMA No. 23051,1-dimethoxy-3,7-dimethyl-octa-2,6-dieneSCHEMBL234870CHEMBL3181878DB-230123NS00012104
物性
構造計算による物性
- XLogP
- 3.4
- 極性表面積
- 18.5 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
- 14
- 形式電荷
- 0
- 複雑度
- 196
実験および物理化学的性質
FragrancesFragrance Ingredient (Citral dimethyl acetal) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.881-0.893
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point105-106 °C (10 mm Hg)
Refractive Index1.450-1.463
Physical Descriptioncolourless to yellowish liquid with a mild, fresh, citrus, herbaceous odour
物理化学的性質
- 沸点
- 105 · 105-106 °C10 mm Hg(lit.)
- 比重(密度)
- 0.89 g/mL · 0.89 g/mL at 25 °C(lit.)
- 蒸気密度
- 6.8 · 6.8 (vs air)
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% (1564 of 1604) of all reports.
Not Classified
Aggregated GHS information provided per 1604 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 2,6-Octadiene, 1,1-dimethoxy-3,7-dimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2,6-Octadiene, 1,1-dimethoxy-3,7-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2,6-Octadiene, 1,1-dimethoxy-3,7-dimethyl-: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RG5330000
- 毒性
- Both the oral LD50 value in rats and the dermal LD50 value in rabbits exceeded 5 g/kg (Hart, 1971).
- hs_code
- 2911.00.5000
- risk_code
- 43
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 36/37
- ストレージクラス
- 10 - Combustible liquids
化学と産業
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 Information2,6-Octadiene, 1,1-dimethoxy-3,7-dimethyl-: ACTIVE
応用分野
説明Citral dimethyl acetal is a colorless liquid. Sp.Gr. 0.89. B.P. slightly lower than that of Citral. Almost insoluble in water, soluble in alcohol and oils.
天然物の起源Apparently has not been reported to occur in nature.
使用Citral dimethyl acetal is used in perfume compositions partly as a mild-green topnote in soap fragrances, and also as a topnote modifier in delicate floral fragrances, green-citrusy types, fresh notes, etc. Used in flavor compositions mainly in Citrus types and generally in fruit flavors to introduce a natural freshness similar to that of unripe fruit or green Lemon peel, Apple peel, etc.
調製方法
製造方法From citral and methyl alcohol in the presence of a catalyst, or by reacting citral with trimethyl orthoformate.
上流・下流製品情報
上流原料
関連反応
2 件
化合物ノート
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