基本情報
- CAS
87-20-7- 標準SMILES
CC(C)CCOC(=O)c1ccccc1O- InChIKey
PMGCQNGBLMMXEW-UHFFFAOYSA-N- 分子式
- C12H16O3
- 平均分子量
- 208.25 g/mol
- 単同位体質量
- 208.10994437
概要
Isoamyl salicylate is a member of phenols and a benzoate ester. It is functionally related to a salicylic acid.
名称と識別子
- 優先名称
- Isoamyl salicylate
- IUPAC
- 3-methylbutyl 2-hydroxybenzoate
- 現地名
- サリチル酸イソアミル
- 英語名
- Isoamyl o-hydroxybenzoate
- 分子式
- C12H16O3
- 分子量
- 208.25
名称と別名
Isoamyl salicylate87-20-73-Methylbutyl 2-hydroxybenzoateIsopentyl salicylate3-Methylbutyl salicylateBenzoic acid, 2-hydroxy-, 3-methylbutyl esterSalicylic acid, isopentyl esterFEMA No. 20842-Hydroxybenzoic acid, 3-methylbutyl esterM25E4ZMR0NDTXSID9041655NSC-7952
名称をさらに表示
サリチル酸イソアミル2-ヒドロキシ安息香酸3-メチルブチルサリチル酸イソペンチルサリチル酸3-メチルブチル2-ヒドロキシ安息香酸イソペンチル2-ヒドロキシベンゼンカルボン酸3-メチルブチル2-ヒドロキシ安息香酸イソアミルイソアミルサリチラートサリチル酸イソアミル (サリチル酸2-メチルブチル含む)2-ヒドロキシ安息香酸イソペンチル (サリチル酸2-メチルブチル含む)サリチル酸イソベンチル (サリチル酸2-メチルブチル含む)サルチル酸イソアミルFEMA 2084OrchideeSanfoinNSC7952NSC 7952Liu isoaMylAMYLSALICATE
RefChem:149007DTXCID7021655201-730-4Isopentyl 2-HydroxybenzoateIsoamyl o-hydroxybenzoateIsopentyl o-hydroxybenzoate34377-38-3Isopentyl-2-hydroxyphenyl methanoate
物性
構造計算による物性
- XLogP
- 4.6
- 極性表面積
- 46.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 5
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 201
実験および物理化学的性質
SpringerMaterials PropertiesBoiling point
Fragrances
Fragrance Ingredient (Isoamyl salicylate) -> IFRA transparency List
Fragrance
LogP4.370
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.046-1.055
Flavoring AgentsEU Flavoring substances
Solubility
0.145 mg/mL at 25 °C
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
277.00 to 278.00 °C. @ 760.00 mm Hg
277 °C
Refractive Index1.504-1.509
Physical Description
Liquid
colourless oily liquid with a sweet herbaceous-green, slightly floral odour
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 0.1% (1 of 711) of reports.
Warning
H302 (26.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 711 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzoic acid, 2-hydroxy-, 3-methylbutyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzoic acid, 2-hydroxy-, 3-methylbutyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-hydroxy-, 3-methylbutyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Isopentyl salicylate (EC: 201-730-4)
Isopentyl salicylate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (26.2%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- VO4375000
- ridadr
- UN 3082 9/PG 3
- hs_code
- 29182300
- risk_code
- 51/53
- 化審法
- (3)-1585
- 消防法
- 危-4-3-III
- hazard_code
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
U.S. Production2023: 181,086 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 23 consumer products that contain Isoamyl Salicylate 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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Benzoic acid, 2-hydroxy-, 3-methylbutyl ester: ACTIVE
応用分野
説明Isoamyl salicylate has a characteristic aromatic, strong herbaceous, persistent odor and a bittersweet taste reminiscent of strawberry. May be prepared by esterification of salicylic acid with the isomeric amyl alcohols obtained from fusel oil and other sources.
天然物の起源Reported found in Burley tobacco, grapes, black tea and rum
使用Isoamyl o-hydroxybenzoate is used in perfumery and soaps. Extensively used in floral and non-floral perfume types: Very often in Carnation, Hyacinth, Orchid, Tretle, and almost inevitably in Fougere types. Its low cost and worldwide availability makes it one of the most important perfume chemicals. Occasionally used in "Root Beer" type flavors and certain Fruit flavors. Concentra- tion is usually mere traces (a few ppm in finished consumer product).
関連反応
2 件
化合物ノート
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