基本情報
- CAS
126-64-7- 標準SMILES
C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1- InChIKey
BTJXBZZBBNNTOV-UHFFFAOYSA-N- 分子式
- C17H22O2
- 平均分子量
- 258.35 g/mol
- 単同位体質量
- 258.16197994
概要
Linalyl benzoate is a monoterpenoid.
名称と識別子
- 優先名称
- Linalyl benzoate
- IUPAC
- 3,7-dimethylocta-1,6-dien-3-yl benzoate
- 現地名
- 安息香酸3,7-ジメチル-1,6-オクタジエン-3-イル
- 英語名
- LINALYL BENZOATE
- 分子式
- C17H22O2
- 分子量
- 258.36
名称と別名
Linalyl benzoate126-64-7Linalool, benzoateBenzoic acid linalool esterBENZOIC ACID, LINALYL ESTERFEMA No. 26381,6-Octadien-3-ol, 3,7-dimethyl-, benzoate1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate3,7-Dimethyl-1,6-octadien-3-yl benzoateDTXSID20471912ADP7IT9Y3NSC-71926
名称をさらに表示
安息香酸リナリル安息香酸3,7-ジメチル-1,6-オクタジエン-3-イル安息香酸1,5-ジメチル-1-ビニル-4-ヘキセニルレナリルベンゾエ-トFEMA 2638FEMA 2635LinalylbenzoatLinallyl benzoatebenzoicacid,linalylesterLinalyl benzoate USP/EP/BP6-octadien-3-ol,3,7-dimethyl-benzoate3,7-dimethyl-1,6-octadien-3-ylbenzoate
DTXCID0027191RefChem:799205204-796-23,7-dimethylocta-1,6-dien-3-yl benzoateLinalol benzoate1,5-Dimethyl-1-vinyl-4-hexen-1-yl benzoate4-Hexen-1-ol, 1,5-dimethyl-1-vinyl-, benzoateMFCD00048302
データベース識別子
物性
構造計算による物性
- XLogP
- 5
- 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
- 19
- 形式電荷
- 0
- 複雑度
- 333
実験および物理化学的性質
FragrancesFragrance Ingredient (Linalyl benzoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.978-0.999
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
263.00 °C. @ 760.00 mm Hg
263 °C
Refractive Index1.505-1.526
Physical Description
Liquid
yellowish to amber liquid with a heavy, floral, balsamic, fruity odour
物理化学的性質
- 沸点
- 213 °C · 213 °C(lit.)
- 比重(密度)
- 0.98 g/mL · 0.98 g/mL at 25 °C(lit.)
- FEMA
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 18.9% (314 of 1660) of reports.
Warning
H319 (81.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 1660 reports by companies from 2 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-, benzoate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1,6-Octadien-3-ol, 3,7-dimethyl-, benzoate: 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 CategoriesEye Irrit. 2 (81.1%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DH3300000
- 毒性
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg(Moreno, 1973).
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 Information1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate: ACTIVE
応用分野
説明Linalyl benzoate has a heavy odor reminiscent of genet, bergamc and lily. It may be prepared from linalool and benzoyl chloride the presence of pyridine.
天然物の起源Reported found in the essential oils of ylang-ylang and tuberose; also in mushrooms.
調製方法
Linalyl benzoate can be produced: 1) from Linalyl formate plus Methylanthranilate with Sodium Linalool. 2) by esterification of Dehydrolinalool with Benzoic acid e.g. under azeotropic conditions, followed by hydrogenation of the Dehydro-ester. 3) from Linalool sodium with Trichloro acetophenone.
製造方法From linalool and benzoyl chloride in the presence of tuberose.
上流・下流製品情報
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