아이소프로필 아이소뷰티르산

Isopropyl isobutyrate

HCID 12044CAS 617-50-5
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CC(C)OC(=O)C(C)C
InChIKey
WVRPFQGZHKZCEB-UHFFFAOYSA-N
분자식
C7H14O2
평균 분자량
130.18 g/mol
단동위원소 질량
130.09937969

개요

Isopropyl isobutyrate appears as a colorless liquid. Less dense than water. Vapors heavier than air. Used as a solvent and to make flavorings.

이름 및 식별자

우선 이름
Isopropyl isobutyrate
IUPAC
propan-2-yl 2-methylpropanoate
현지명
아이소프로필 아이소뷰티르산
영어명
Isobutyric acid isopropyl ester
분자식
C7H14O2
분자량
130.18

이름 및 동의어

ISOPROPYL ISOBUTYRATE617-50-5Isopropyl 2-methylpropanoatepropan-2-yl 2-methylpropanoatePropanoic acid, 2-methyl-, 1-methylethyl esterFEMA No. 2937UNII-IB2671N3UTIB2671N3UTEINECS 210-517-5FEMA 2937DTXSID10862297ISOPROPYL ISOBUTYRATE [FHFI]
이름 더 보기
아이소프로필아이소뷰티르산아이소프로필아이소뷰티르산(ISOPROPYLISOBUTYRATE)ISOBUTYRIC ACID ISOPiso-C3H7C(O)OCH(CH3)2lsopropyl isobutyrateIsopropyl isobutanoateIsopropylIsobutyrate>propan-2-yl 2-methylpropanoate1-Methylethyl2-methylpropanoate
UN 2406RefChem:149822Isopropyl 2-methylpropanoic acidDTXCID70811084Propan-2-yl 2-methylpropanoic acid210-517-5InChI=1/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4HWVRPFQGZHKZCEB-UHFFFAOYSA-N

데이터베이스 식별자

CAS
617-50-5
PubChem CID
12044
DTXSID
DTXSID10862297
ChEBI
CHEBI:179991
UNII
IB2671N3UT
EC Number
210-517-5
Nikkaji
J45.635G

물성

구조 계산 물성

XLogP
2
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
3
무거운 원자 수
9

실험 및 물리화학적 성질

Chemical ClassesFlammable agents - 3rd degree
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.845-0.850
Flavoring AgentsEU Flavoring substances
Solubility · 2건

insoluble in water; soluble in most organic solvents

(in ethanol)

물리화학적 성질

녹는점
-95.2 °C · -95.2°C (estimate)
끓는 점
120 °C · 120 °C
밀도
0.85 · 0.85
굴절률
20 · n20/D 1.388(lit.)
FEMA
2937 · 2937 | ISOPROPYL ISOBUTYRATE
인화점
20 °C · 20 °C

화학적 성질

Isopropyl isobutyrate has an intense, fruity, ether-like odor

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 68.4% (91 of 133) of all reports.

Danger

H225 (31.6%): Highly Flammable liquid and vapor [Danger 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 133 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

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

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

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

DOT LabelFlammable Liquid
Fire Hazards · 2건

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Health Hazards · 2건

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:

· Inhalation or contact with material may irritate or burn skin and eyes.

DOT ID and Guide2406 127
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters

안전 및 보호

Fire FightingExcerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Accidental Release Measures · 2건

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2건

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:

General First Aid:

Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Nonfire Spill ResponseExcerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Isolation and Evacuation · 2건

Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:

Immediate precautionary measure

안전 데이터

rtecs
NQ5320000
ridadr
UN 2406
HS 번호
2915.60.5000
risk_code
11
hazard_code
F
safety_code
16

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 2건

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

응용 분야 · 4건

개요Isopropyl isobutyrate has an intense, fruity, ether-like odor. May be prepared by boiling isobutyryl chloride and isopropyl alcohol.

출처Reported found in laurel.

용도Isopropyl Isobutyrate is a useful reactant in organic synthesis.It is also used occasionally in flavor compositions as a modifier for higher and lower alkylbutyrates in Pineapple, Apricot, Pear and in certain types of Citrus complex flavors. It is the lightest and freshest tasting of all four Propylbutyrates. The concentration of this ester in finished products will vary from 10 to 100 ppm.

일반 설명A colorless liquid. Flash point near 30°F. Boiling point near 280°F. Less dense than water. Vapors heavier than air. Used as a solvent and to make flavorings.

제조 방법

By boiling isobutyl chloride and isopropyl alcohol.

상·하류 제품 정보

공급사37 곳

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上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
山东前元高分子材料有限公司18678041314 18765609661 · [email protected]
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