기본 정보
- CAS
87-19-4- 표준 SMILES
CC(C)COC(=O)c1ccccc1O- InChIKey
PTXDBYSCVQQBNF-UHFFFAOYSA-N- 분자식
- C11H14O3
- 평균 분자량
- 194.23 g/mol
- 단동위원소 질량
- 194.0942943
개요
Isobutyl salicylate is a member of phenols and a benzoate ester. It is functionally related to a salicylic acid.
이름 및 식별자
- 우선 이름
- Isobutyl salicylate
- IUPAC
- 2-methylpropyl 2-hydroxybenzoate
- 영어명
- Isobutyl salicylate
- 분자식
- C11H14O3
- 분자량
- 194.23
이름 및 동의어
Isobutyl salicylate87-19-42-Methylpropyl 2-hydroxybenzoateIsobutyl o-hydroxybenzoateBenzoic acid, 2-hydroxy-, 2-methylpropyl ester2-Methylpropyl o-hydroxybenzoateSALICYLIC ACID, ISOBUTYL ESTERFEMA No. 2213DTXSID3047186S122C080GXNSC-62140DTXCID1027186
이름 더 보기
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
데이터베이스 식별자
- CAS
87-19-4- PubChem CID
- 6873
- DTXSID
DTXSID3047186- ChEMBL
CHEMBL2260712- ChEBI
CHEBI:173947- UNII
- S122C080GX
- EC Number
- 201-729-9
- Nikkaji
- J36.460F
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 189
실험 및 물리화학적 성질
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
Physical Description
Liquid
colourless to pale yellow liquid with a somewhat harsh, floral, herbaceous odour
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- VO4320000
- 독성
- 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
- HS 번호
- 2918.23.5000
- risk_code
- 22
- hazard_code
- Xn
- safety_code
- 36
- 기존화학 물질
- KE-20381
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
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
응용 분야
개요Isobutyl 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.
출처Has apparently not been reported to occur in nature
용도isobutyl salicylate is used as a reactant in the new boron(III)-catalyzed esterifications and amidations of carboxylic acids and Ritter addition reaction.
제조 방법
By esterification of isobutyl alcohol and salicylic acid.
상·하류 제품 정보
상류 원료
관련 반응
2건
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