基本情報
- CAS
141-16-2- 標準SMILES
CCCC(=O)OCCC(C)CCC=C(C)C- InChIKey
XQPZQXTWYZAXAK-UHFFFAOYSA-N- 分子式
- C14H26O2
- 平均分子量
- 226.35 g/mol
- 単同位体質量
- 226.19328007
概要
Citronellyl butyrate is a carboxylic ester.
名称と識別子
- 優先名称
- Citronellyl butyrate
- IUPAC
- 3,7-dimethyloct-6-enyl butanoate
- 現地名
- 酪酸3,7-ジメチル-6-オクテン-1-イル
- 英語名
- CITRONELLYL BUTYRATE
- 分子式
- C14H26O2
- 分子量
- 226.35
名称と別名
Citronellyl butyrate141-16-23,7-dimethyloct-6-en-1-yl butanoateButanoic acid, 3,7-dimethyl-6-octen-1-yl esterButanoic acid, 3,7-dimethyl-6-octenyl esterFEMA No. 23123,7-Dimethyl-6-octen-1-yl butyrateButyric acid, 3,7-dimethyl-6-octenyl ester(1)-3,7-Dimethyloct-6-enyl butyrateDTXSID50474056-OCTEN-1-OL, 3,7-DIMETHYL-, BUTYRATEIY68QPD54V
名称をさらに表示
3,7-ジメチル-6-オクテン-1-オールブチラートシトロネロールブチラート酪酸シトロネリル酪酸3,7-ジメチル-6-オクテニル天然ブチル化ロジノールシトロネリルブチラート酪酸3,7-ジメチル-6-オクテン-1-イルシトロネリルブチレ-トFEMA 2312NSC 46147RHODINYL BUTYRATECitronellylbutyratCitronellol butyrateCitronellyl butanoateAcid ester leMongrassNaturalrhodinol,butylated
NSC-46147DTXCID3027405RefChem:577481205-463-4278-467-7Citronellyl n-butyrate3,7-dimethyloct-6-enyl butanoate3,7-dimethyloct-6-en-1-yl butyrate
物性
構造計算による物性
- XLogP
- 4.6
- 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
- 9
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 215
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
FragrancesFragrance Ingredient (Citronellyl butyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.873-0.883
Flavoring AgentsEU Flavoring substances
Solubility
miscible with alcohol, ether, most fixed oils, chloroform; insoluble in water
1 ml in 6 ml 80% alcohol gives clear soln (in ethanol)
Boiling Point
245.00 °C. @ 760.00 mm Hg
245 °C
Refractive Index1.444-1.448
Physical Descriptioncolourless liquid/strong, fruity-rosy odour
物理化学的性質
- 融点
- -22.4 °C · -22.4°C (estimate)
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 95.7% (1598 of 1669) of all reports.
Not Classified
Aggregated GHS information provided per 1669 reports by companies from 8 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Butanoic acid, 3,7-dimethyl-6-octenyl ester
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: Citronellyl butyrate (EC: 205-463-4)
Butanoic acid, 3,7-dimethyl-6-octenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3,7-dimethyl-6-octenyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RH3430000
- 毒性
- Both the oral LD50 value in rats and the dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1972).
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
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
General Manufacturing InformationButanoic acid, 3,7-dimethyl-6-octen-1-yl ester: ACTIVE
応用分野
天然物の起源Reported in Ceylon citronella oil, orange juice, tomato, passion fruit and juice.
使用Citronellyl butyrate is used in flavor compositions for imitation Apple, Banana, Cola, Honey, Pineapple, Plum, Prune, and in Rose and various floral types of flavor bases.
調製方法
製造方法By direct esterification of citronellol with butyric acid under azeotropic conditions or by treatment with butyric anhydride (Gildemeister & Hoffman, 1966).
上流・下流製品情報
上流原料
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