2-메틸부틸산에틸

Ethyl 2-methylbutyrate

HCID 24020CAS 7452-79-1
부분 구조 검색유사 구조 찾기

기본 정보

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

개요

Ethyl-2-methyl butyrate appears as a colorless oily liquid with a fruity odor. Insoluble in water and less dense than water. Contact may irritate skin, eyes and mucous membranes.

이름 및 식별자

우선 이름
Ethyl 2-methylbutyrate
IUPAC
ethyl 2-methylbutanoate
현지명
2-메틸부틸산에틸
영어명
Ethyl 2-methylbutyrate
분자식
C7H14O2
분자량
130.18

이름 및 동의어

Ethyl 2-methylbutyrate7452-79-1ETHYL 2-METHYLBUTANOATEButanoic acid, 2-methyl-, ethyl esterEthyl 2-methyl butyrate2-Methylbutanoic acid ethyl esterFEMA No. 2443Ethyl 2-methylbutyrate (natural)UNII-L1T4AB29DSNSC 1103L1T4AB29DSDTXSID3052488
이름 더 보기
2-메틸부틸산에틸부틸산,2-메틸-,에틸에스테르에틸2-메틸뷰틸산염에틸2-메틸뷰틸산염(ETHYL2-METHYLBUTYRATE)에틸 2-메틸뷰티레이트Ethyl 2-methyl butynateETHYL-2-METHYL BUTYRATE, NATURALButanoicacid,2-methyl-,ethylesterButyric acid, 2-methyl-, ethyl esterethyl-2-methylbutyrate(flammableliquids,n.o.s.)RARECHEM AL BI 0133
2-Methylbutyric acid ethyl esterFEMA 2443NSC-1103EINECS 231-225-4Ethyl 2-methylbutyric acidEthyl 2-methyl-butanoic acidAI3-351552-Methyl-ethyl ester(.+-.)-Butanoic acid

데이터베이스 식별자

CAS
7452-79-1
PubChem CID
24020
DTXSID
DTXSID3052488
ChEBI
CHEBI:88452
UNII
L1T4AB29DS
EC Number
231-225-4
Nikkaji
J124.069B

물성

구조 계산 물성

XLogP
1.9
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
4
무거운 원자 수
9

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
FragrancesFragrance Ingredient (Ethyl 2-methylbutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.863-0.870
Flavoring AgentsEU Flavoring substances
Solubility · 2건

soluble in alcohol, propylene glycol; very slightly soluble in water; miscible with most fixed oils

(in ethanol)

물리화학적 성질

녹는점
-93.23 °C · -93.23°C (estimate)
끓는 점
133 °C · 133 °C (lit.)
밀도
0.865 g/mL · 0.865 g/mL at 25 °C (lit.)
증기압
11.73 hPa · 11.73hPa at 20℃
FEMA
2443 · 2443 | ETHYL 2-METHYLBUTYRATE
굴절률
20 · n20/D 1.397(lit.)

화학적 성질

Ethyl 2-Methylbutyrate is a liquid with a green, fruity odor reminiscent of apples. It is found, for example, in citrus fruits and wild berries and is used in fruit flavor compositions.

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 1873 reports by companies from 5 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 5건

Chemical: Butanoic acid, 2-methyl-, ethyl ester

Regulation (EC) No 1831/2003 (amended)

Butanoic acid, 2-methyl-, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 2-methyl-, ethyl 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: Ethyl 2-methylbutyrate (EC: 231-225-4)

Ethyl 2-methylbutyrate: Does not have an individual approval but may be used under an appropriate group standard

DOT LabelFlammable Liquid
Fire HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Health HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable

안전 및 보호

Fire FightingExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
First AidExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Nonfire Spill ResponseExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

안전 데이터

wgk
1
tsca
TSCA listed
ridadr
UN 3272 3/PG 3
HS 번호
29159080
risk_code
10
safety_code
16-24/25

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

U.S. Production2023: 10,000,000 - <25,000,000 lb
Consumer UsesOther
Industry UsesOther
Household ProductsInformation on 153 consumer products that contain Ethyl 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

Soap, Cleaning Compound, and Toilet Preparation Manufacturing

Butanoic acid, 2-methyl-, ethyl ester: ACTIVE

응용 분야 · 2건

출처Reported found in nature; the ethyl l-methylbutyrate has been identified in strawberry juice; because of the presence of the asymmetric carbon, the compound should exhibit optically active forms as well as the racemic form; however, only the d-form and the racemic form are known. Reported found in apple juice, orange and grapefruit juice, bilberry, pineapple, strawberry, cheeses, milk, cognac, rum, whiskey, cider, mango, mountain papaya, spineless monkey orange (Strychnos madagasc.), Chinese quince and German chamomile oil.

일반 설명A colorless oily liquid with a fruity odor. Insoluble in water and less dense than water. Flash point 73°F. Contact may irritate skin, eyes and mucous membranes.

제조 방법

The racemic form can be prepared catalytically by several methods: from butene and Ni(CO)4 under nitrogen in ethyl alcohol/acetic acid solution, or from ethylene and CO under pressure using HBF4 and HF as catalysts.

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]
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]
巨野众悦香料有限公司0530-8599699 13701896116 · [email protected]
湖北成丰化工有限公司13125175253 · [email protected]

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