基本情報
- CAS
78-35-3- 標準SMILES
C=CC(C)(CCC=C(C)C)OC(=O)C(C)C- InChIKey
JZIARAQCPRDGAC-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 isobutyrate is a monoterpenoid.
名称と識別子
- 優先名称
- Linalyl isobutyrate
- IUPAC
- 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
- 現地名
- イソ酪酸リナリル
- 英語名
- LINALYL ISOBUTYRATE
- 分子式
- C14H24O2
- 分子量
- 224.34
名称と別名
Linalyl isobutyrate78-35-3Linalool isobutyrateIsobutyric acid, linalyl esterFEMA No. 26401,6-Octadien-3-ol, 3,7-dimethyl-, isobutyrate3,7-Dimethyl-1,6-octadien-3-yl isobutyrateDTXSID6047490ISOBUTYRIC ACID, 1,5-DIMETHYL-1-VINYL-4-HEXENYL ESTERPropanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl esterNSC-461458867Y4G46L
名称をさらに表示
リナロールイソブチラートイソ酪酸1,5-ジメチル-1-ビニル-4-ヘキセニル2-メチルプロピオン酸1,5-ジメチル-1-ビニル-4-ヘキセニルリナリルイソブチラートイソ酪酸リナリルリナリルイソブチレ-ト3，7-ジメチルオクタ-1，6-ジエン-3-イル＝イソブチラートFEMA 2640LINALYLISOBUTYRATlinaloolisobutyrateisobutyric acidesterLinalyl acetate isobutyrateisobutyricacid,linalylesterLinalyl Isobutyrate 6170501
DTXCID4027490Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl esterRefChem:487696201-108-2305-132-5Linalyl 2-methylpropanoate3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoateLinalool, isobutyrate
物性
構造計算による物性
- XLogP
- 4.3
- 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
- 16
- 形式電荷
- 0
- 複雑度
- 272
実験および物理化学的性質
FragrancesFragrance Ingredient (Linalyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.882-0.888
Flavoring AgentsEU Flavoring substances
Solubility
10 mg/L @ 20 °C (exp)
insoluble in water; miscible with alcohol and ether
1 ml in 3 ml 80% alcohol (in ethanol)
Boiling Point
228.00 to 230.00 °C. @ 760.00 mm Hg
230 °C
Melting Point< 25 °C
Refractive Index1.446-1.451
Physical Description
Solid
colourless to slightly yellow liquid with a sweet, fresh, rosy odour
物理化学的性質
- 沸点
- 305.75 °C · 305.75°C (rough estimate)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 17.1% (276 of 1615) of reports.
H411 (82.9%): 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 1615 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenylester
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: 1,5-dimethyl-1-vinylhex-4-enyl isobutyrate (EC: 201-108-2)
Propanoic acid, 2-methyl-, 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 (82.9%)
安全データ
- tsca
- TSCA listed
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester: ACTIVE
応用分野
説明Linalyl isobutyrate has a light, fruity odor with a lavender note and a sweet flavor reminiscent of black currant. May be synthe sized by esterification of linalool with isobutyric anhydride.
天然物の起源Reported found in the essential oil of Ceylon cinnamon and in lavender oil; a dextrorotatory form has been reported in the oil from leaves of Agathosoma gnidioides and sour cherry.
使用Linalyl Isobutyrate is a flavoring agent that is a liquid, slightly yellow in color with a fruity odor. it is miscible in alcohol, ether, and chloroform, and insoluble in water. it is obtained by chemical synthesis. it is also termed 3,7-dimethyl-2,6-octadien-3-yl isobutrate.
調製方法
製造方法By esterification of linalool with isobutyric anhydride.
上流・下流製品情報
上流原料
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