아이소프로필 2-메틸부티르산염

Isopropyl 2-methylbutyrate

HCID 522214CAS 66576-71-4
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CCC(C)C(=O)OC(C)C
InChIKey
DIRDKDDFAMNBNY-UHFFFAOYSA-N
분자식
C8H16O2
평균 분자량
144.21 g/mol
단동위원소 질량
144.11502975

개요

Isopropyl 2-methylbutanoate is a fatty acid ester.

이름 및 식별자

우선 이름
Isopropyl 2-methylbutyrate
IUPAC
propan-2-yl 2-methylbutanoate
현지명
아이소프로필 2-메틸부티르산염
영어명
FEMA 3699
분자식
C8H16O2
분자량
144.21

이름 및 동의어

Isopropyl 2-methylbutyrateIsopropyl 2-methylbutanoatepropan-2-yl 2-methylbutanoateButanoic acid, 2-methyl-, 1-methylethyl esterFEMA No. 3699EINECS 266-411-4UNII-3429OS9G6TFEMA 36993429OS9G6TIsopropyl 2-methyIbutyrate2-Propyl 2-methylbutanoateisopropyl 2-methyl butyrate
이름 더 보기
아이소프로필2-메틸부티르산염아이소프로필2-메틸부티르산염(ISOPROPYL2-METHYLBUTYRATE)2-Methylbutyric acid isopropyl esterFEMA 3699 USP/EP/BPISOPROPYL METHYL-2-BUTYRATEIsopropyl2-Methylbutyrate>propan-2-yl 2-methylbutanoateISOPROPYL 2-METHYLBUTYRATE 98+%
AI3-336262-METHYLBUTANOIC ACID 1-METHYLETHYL ESTERISOPROPYL 2-METHYLBUTYRATE [FHFI]DTXSID3047550RefChem:149801Isopropyl 2-methylbutanoic acidDTXCID1027550(+-)-ISOPROPYL 2-METHYLBUTYRATE

데이터베이스 식별자

CAS
66576-71-4
PubChem CID
522214
DTXSID
DTXSID3047550
ChEBI
CHEBI:179936
UNII
3429OS9G6T
EC Number
266-411-4
Nikkaji
J183.079A

물성

구조 계산 물성

XLogP
2.3
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
4
무거운 원자 수
10

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (Isopropyl 2-methylbutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.847-0.855
Flavoring AgentsEU Flavoring substances
Solubility · 2건

insoluble in water

soluble (in ethanol)

물리화학적 성질

끓는 점
140 · 140-144 °C727 mm Hg(lit.)
밀도
0.851 g/mL · 0.851 g/mL at 25 °C(lit.)
증기압
6.802 hPa · 6.802hPa at 25℃
굴절률
20 · n20/D 1.397(lit.)
FEMA
3699 · 3699 | ISOPROPYL 2-METHYLBUTYRATE
인화점
90 °F · 90 °F

화학적 성질

Isopropyl 2-methylbutyrate has a fruity, sweet, green, oily, ethereal, tropical odor with a pineapple nuance.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1700 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 4건

Chemical: Butanoic acid, 2-methyl-, 1-methylethyl ester

Butanoic acid, 2-methyl-, 1-methylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 2-methyl-, 1-methylethyl 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: Isopropyl 2-methylbutyrate (EC: 266-411-4)

Butanoic acid, 2-methyl-, 1-methylethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (> 99.9%)

안전 데이터

wgk
3
tsca
TSCA listed
ridadr
UN 3272 3/PG 3
HS 번호
29155090
risk_code
10
safety_code
24/25

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

U.S. Production2023: 8,415,287 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 13 consumer products that contain Isopropyl 2-methylbutyrate in the following categories is provided:
Use Classification · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2건

All Other Chemical Product and Preparation Manufacturing

Butanoic acid, 2-methyl-, 1-methylethyl ester: ACTIVE

응용 분야

출처Reported found in Concord grape and strawberry fruit

상·하류 제품 정보

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]

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