Grundinformationen
- CAS
87-19-4- Standard-SMILES
CC(C)COC(=O)c1ccccc1O- InChIKey
PTXDBYSCVQQBNF-UHFFFAOYSA-N- Summenformel
- C11H14O3
- Durchschnittliche Molmasse
- 194,23 g/mol
- Monoisotopische Masse
- 194,0942943
Überblick
Isobutyl salicylate is a member of phenols and a benzoate ester. It is functionally related to a salicylic acid.
Namen und Bezeichner
- Bevorzugter Name
- Isobutyl salicylate
- IUPAC
- 2-methylpropyl 2-hydroxybenzoate
- Lokaler Name
- 2-Hydroxybenzoesäure-2-methylpropylester
- Englischer Name
- Isobutyl salicylate
- Summenformel
- C11H14O3
- Molmasse
- 194.23
Namen und Synonyme
Isobutyl salicylate87-19-42-Methylpropyl 2-hydroxybenzoateIsobutyl o-hydroxybenzoateBenzoic acid, 2-hydroxy-, 2-methylpropyl ester2-Methylpropyl o-hydroxybenzoateSALICYLIC ACID, ISOBUTYL ESTERFEMA No. 2213DTXSID3047186S122C080GXNSC-62140DTXCID1027186
Weitere Namen anzeigen
FEMA 2213Isobuty SalicylateISOBUTYL SALICYLATE FCCSalicylic acid isobutylIsobutyl Salicylate >2-methylpropyl salicylate
RefChem:149102201-729-9Isobutyl 2-hydroxybenzoate2-Isobutoxycarbonylphenol2-Methyl-1-propyl salicylateSalicylic Acid Isobutyl EsterOrchindoneMFCD00020035
Datenbank-Bezeichner
- CAS
87-19-4- PubChem CID
- 6873
- DTXSID
DTXSID3047186- ChEMBL
CHEMBL2260712
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,9
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 189
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesDielectric constant
FragrancesFragrance Ingredient (Isobutyl salicylate) -> IFRA transparency List
LogP4.000
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.062-1.069
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water, glycerol; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
261.00 °C. @ 760.00 mm Hg
260 °C
Melting Point-6 °C
Refractive Index1.506-1.570
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1693 reports by companies from 4 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Benzoic acid, 2-hydroxy-, 2-methylpropyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzoic acid, 2-hydroxy-, 2-methylpropyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-hydroxy-, 2-methylpropyl 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: Isobutyl salicylate (EC: 201-729-9)
Benzoic acid, 2-hydroxy-, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2918.23.5000
- RTECS-Nr.
- VO4320000
- risk_code
- 22
- Toxizität
- The acute oral LD50 value in rats was reported as 1.56 g/kg (1.32-1.80 g/kg) and the acute dermal LD50 value in rabbits as > 5 g/kg
- hazard_code
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
U.S. Production2023: <50,000 lb
Household ProductsInformation on 7 consumer products that contain Isobutyl 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 InformationBenzoic acid, 2-hydroxy-, 2-methylpropyl ester: ACTIVE
Anwendungen
BeschreibungIsobutyl salicylate has an orchid, wintergreen-like odor similar to amyl salicylate and a bitter taste. May be synthesized by esterification of isobutyl alcohol and salicylic acid.
OccurrenceHas apparently not been reported to occur in nature
Verwendenisobutyl salicylate is used as a reactant in the new boron(III)-catalyzed esterifications and amidations of carboxylic acids and Ritter addition reaction.
Darstellung
synthetischeBy esterification of isobutyl alcohol and salicylic acid.
Vor- und nachgelagerte Produkte
Zugehörige Reaktionen
2
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