基本情報
- CAS
144-39-8- 標準SMILES
C=CC(C)(CCC=C(C)C)OC(=O)CC- InChIKey
WAQIIHCCEMGYKP-UHFFFAOYSA-N- 分子式
- C13H22O2
- 平均分子量
- 210.31 g/mol
- 単同位体質量
- 210.16197994
概要
Linalyl propionate is a monoterpenoid.
名称と識別子
- 優先名称
- Linalyl propionate
- IUPAC
- 3,7-dimethylocta-1,6-dien-3-yl propanoate
- 現地名
- プロピオン酸3,7-ジメチル-1,6-オクタジエン-3-イル
- 英語名
- LINALYL PROPIONATE
- 分子式
- C13H22O2
- 分子量
- 210.31
名称と別名
Linalyl propionate144-39-83,7-dimethylocta-1,6-dien-3-yl propanoateLinalyl propanoateLinalool propionate1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, PROPANOATEPropionic acid, linalyl ester1,6-Octadien-3-ol, 3,7-dimethyl-, propionateFEMA No. 2645DTXSID10475741,6-Octadien-3-ol, 3,7-dimethyl-, 3-propanoate3,7-Dimethyl-1,6-octadien-3-yl propionate
名称をさらに表示
リナリルプロピオナートプロパン酸リナリルプロピオン酸リナリル3,7-ジメチル-1,6-オクタジエン-3-オールプロピオナートプロピオン酸1,5-ジメチル-1-ビニル-4-ヘキセン-1-イル3,7-ジメチル-1,6-オクタジエン-3-オールプロパノアートリナロールプロピオナートプロピオン酸3,7-ジメチル-1,6-オクタジエン-3-イルリナリルプロピオネ-トFEMA 2645UNII:BI845A018TlinaloolpropionateLinalylPropionate>Linalyl propionate esterPROPIONIC ACID LINALYL ESTERPropanoic acid linalyl ester
BI845A018TNSC-46139DTXCID9027574RefChem:153485205-627-5305-130-43,7-dimethylocta-1,6-dien-3-yl propionate3,7-Dimethyl-1,6-octadien-3-ol propanoate
物性
構造計算による物性
- XLogP
- 3.8
- 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
- 15
- 形式電荷
- 0
- 複雑度
- 249
実験および物理化学的性質
FragrancesFragrance Ingredient (Linalyl propionate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.893-0.902
Flavoring AgentsEU Flavoring substances
Solubility
17 mg/L @ 20 °C (exp)
soluble in alcohol and most fixed oils; slightly soluble in propylene glycol; insoluble in glycerol
1 ml in 7 ml 70% alcohol; 1 ml in 2 ml 80% alcohol (in ethanol)
Boiling Point
115.00 °C. @ 10.00 mm Hg
226 °C
Refractive Index1.449-1.454
Physical Description
Liquid
colourless or almost colourless liquid with a fresh, floral, sweet, fruity, pear-like odour
物理化学的性質
- 沸点
- 115 °C10 · 115 °C10 mm Hg(lit.)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 16.6% (282 of 1697) of reports.
H411 (78%): 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 1697 reports by companies from 6 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 1,6-Octadien-3-ol, 3,7-dimethyl-, propanoate
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: Linalyl propionate (EC: 205-627-5)
1,6-Octadien-3-ol, 3,7-dimethyl-, propanoate: 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 (78%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RG5927903
- 毒性
- Both the acute oral LD50 in rats and the acute dermal LD50 in rabbits exceeded 5 g/kg (Moreno, 1973).
- hs_code
- 2915.50.5000
- risk_code
- 36/37/38
- 化審法
- (2)-763
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
Household ProductsInformation on 2 consumer products that contain Linalyl Propionate in the following categories is provided:
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 Information1,6-Octadien-3-ol, 3,7-dimethyl-, 3-propanoate: ACTIVE
応用分野
説明Linalyl propionate has a sweet, floral odor reminiscent of bergamot oil and a sweet taste reminiscent of black currant (also pear and pineapple). May be synthesized by esterification of linalool with propionic acid or propionic anhydride.
天然物の起源Reported found in orange, lemon and kumquat peel oils, bergamot oil and cherimoya. The l-form has been reported found in lavender and sage.
使用Linalyl propionate is widely used in perfume compositions, not only as a support to Bergamot-notes, but in general as a sweet fresh additive in Citrus fragrances, light florals, herbaceous types or Ambre bases. It blends excellently with Clary Sage and Bergamot for Fougere opnotes, and introduces soft sweet notes as background for the middle notes of Muguet, Lilac, Freesia and many other floral types. The ester finds use in flavor compositions, partly as a sweetener, partly as fruity back-ground in imitation Banana, Blackcurrant, Redcurrant, Orange, Pear, Pineapple, and in “Tutti-frutti” etc. Concentration is normally about 3 to 12 ppm in the finished product.
一般的な説明Linalyl propionate occurs naturally in green tea and essential oil of Annona muricata fresh fruit pulp.
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