基本情報
- CAS
78-36-4- 標準SMILES
C=CC(C)(CCC=C(C)C)OC(=O)CCC- InChIKey
FHLGUOHLUFIAAA-UHFFFAOYSA-N- 分子式
- C14H24O2
- 平均分子量
- 224.34 g/mol
- 単同位体質量
- 224.17763
概要
Linalyl butyrate is a monoterpenoid.
名称と識別子
- 優先名称
- Linalyl butyrate
- IUPAC
- 3,7-dimethylocta-1,6-dien-3-yl butanoate
- 現地名
- ブタン酸リナリル
- 英語名
- LINALYL BUTYRATE
- 分子式
- C14H24O2
- 分子量
- 224.34
名称と別名
Linalyl butyrate78-36-4Linalyl butanoate3,7-dimethylocta-1,6-dien-3-yl butanoateFEMA No. 2639BUTANOIC ACID, 1-ETHENYL-1,5-DIMETHYL-4-HEXENYL ESTER3,7-Dimethyl-1,6-octadien-3-yl butyrateButyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester1,6-Octadien-3-ol, 3,7-dimethyl-, butyrate7K9F6ZOH3SButanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl esterDTXSID20861635
名称をさらに表示
ブタン酸リナリル酪酸リナリルブタン酸1-エテニル-1,5-ジメチル-4-ヘキセニルリナリルブチレ-トFEMA 2639NSC 46144LinalylbutyratLILYL BUTYRATELINALYLn-BUTYRATELinalool butyrateLinallyl butyrateLinalyl Butyrate >
NSC-46144RefChem:153479DTXCID70810532201-109-83,7-Dimethylocta-1,6-dien-3-yl butyrateButyric acid, linalyl ester1,5-Dimethyl-1-vinyl-4-hexenyl butyrateUNII-7K9F6ZOH3S
データベース識別子
- CAS
物性
構造計算による物性
- XLogP
- 4.1
- 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
- 8
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 262
実験および物理化学的性質
FragrancesFragrance Ingredient (Linalyl butyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.855-0.905
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohols and oils, slightly soluble in water
1 ml in 3 ml 80% alcohol (in ethanol)
Boiling Point
220.00 to 222.00 °C. @ 760.00 mm Hg
232 °C
Refractive Index1.451-1.456
Physical Description
Liquid
colourless or yellowish liquid with a heavy-fruity, sweet, pear-like odour
物理化学的性質
- 沸点
- 80 · 80-82 °C0.2 mm Hg(lit.)
- 比重(密度)
- 0.892 g/mL · 0.892 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 86.9% (273 of 314) of all reports.
H411 (12.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 314 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Simple esters of linalool: Human health tier II assessment
Hazard Classes and CategoriesAquatic Chronic 2 (12.7%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 2915.60.5000
- 化審法
- (2)-763
- 消防法
- 危-4-3-III
- Hazard Classifications
- Aquatic Chronic 2
- 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
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester: ACTIVE
応用分野
説明Linalyl butyrate has a fruity note with a bergamot-like undertone. The flavor reminiscent of certain types of honey on dilution. It is moderately stable.
天然物の起源Reported found in the oil of Artemisia porrecta var. coerulea, lavender oil and kumquat peel oil.
使用Linalyl butyrate finds use in perfume compositions mainly for Lavender notes in Colognes (Citrus-colognes), Fougères, and in many types of Lilac, Muguet, Cassie, Peony and other floral bases. It is furthermore used in flavor compositions for imitation Banana, Butter, Grape, Honey, Loganberry, Melon, Peach, Pear, Pineapple, Plum, and in Caramel flavors, Citrus blends, fruit complexes, Spice blends, Nut flavors, Rose or other floral types, etc. The concentration is normally low, about 0.1 up to 15 ppm in the finished product.
調製方法
製造方法Analogous to that of geranyl butyrate.
上流・下流製品情報
上流原料
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