Ethyl levulinate (HCID 10883)

개요

Ethyl levulinate is an oxo carboxylic acid.

이름 및 식별자

우선 이름: Ethyl levulinate
IUPAC: ethyl 4-oxopentanoate
영어명: Ethyl levulinate
분자식: C7H12O3
분자량: 144.17

이름 및 동의어

ETHYL LEVULINATEEthyl 4-oxopentanoate539-88-8Ethyl 4-ketovalerateEthyl 4-oxovalerateLevulinic acid, ethyl esterPentanoic acid, 4-oxo-, ethyl esterEthyl acetylpropanoateFEMA No. 2442DTXSID80470587BU24CSS2GNSC-24876

이름 더 보기

ELAFEMA 24424-oxo-pentanoicaciethylesterPentanoicacid,4-oxo-,ethylesterinateethyllevulate

DTXCID6027058RefChem:138978208-728-2Ethyl levulateEthyl laevulinateEthyl 3-acetylpropionateEthyl ketovalerateethyllevulinate

데이터베이스 식별자

CAS: 539-88-8
PubChem CID: 10883
DTXSID: DTXSID8047058
ChEMBL: CHEMBL3182933
ChEBI: CHEBI:169371
UNII: 7BU24CSS2G
EC Number: 208-728-2
Nikkaji: J1.595D

물성

구조 계산 물성

XLogP: 0.1
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 10
형식 전하: 0
복잡도: 129

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (Ethyl levulinate) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.009-1.014

Flavoring AgentsEU Flavoring substances

Solubility · 2건

soluble in water and alcohol

1 ml in 1 ml 95% alcohol (in ethanol)

물리화학적 성질

녹는점: 25 °C · <25 °C
끓는 점: 93 · 93-94 °C/18 mmHg (lit.)
밀도: 1.016 g/mL · 1.016 g/mL at 25 °C (lit.)
증기압: 11 Pa · 11Pa at 25℃
FEMA: 2442 · 2442 | ETHYL LEVULINATE
굴절률: 20 · n20/D 1.422(lit.)
인화점: 195 °F · 195 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 2 O: · H2O: 자유롭게 용해됨
물리적 상태: 액체
색상: 맑은 노란색
Specific Gravity: 1.01 · 1.01
냄새: 100 %에서 · 100.00%에서. 달콤한 과일 꽃무늬 베리 녹색 파인애플 대황
냄새 유형: 과일 같은
생물학적 소스: synthetic
수용성: 물에 용해됩니다.
Merck: 14 · 14,3819
JECFA Number: 607 · 607
BRN: 507641 · 507641
Dielectric constant: 12 · 12.0(21℃)
주요 응용: 향료 및 향
화장품 원료 기능: 피부 컨디셔닝 - 보습제향수용제
InChI: 1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
InChIKey: GMEONFUTDYJSNV-UHFFFAOYSA-N
SMILES: CCOC(=O)CCC(C)=O
LogP: 0.324 at · 0.324 at 20℃
표면장력: 33.25 mN/m · 33.25mN/m at 293.15K
NIST: 4 · Pentanoic acid, 4-oxo-, ethyl ester(539-88-8)
EPA: 4 · Pentanoic acid, 4-oxo-, ethyl ester (539-88-8)

화학적 성질

Ethyl levulinate has an ethereal, fruity, green, sweet, pineapple, apple, rhubarb odor.

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 90% (1583 of 1758) of all reports.

Not Classified

Aggregated GHS information provided per 1758 reports by companies from 4 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 4건

Chemical: Pentanoic acid, 4-oxo-, ethyl ester

Regulation (EC) No 1831/2003 (amended)

Status: Active Update: 26-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/23920

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

EPA Safer ChemicalChemical: Ethyl levulinate

Hazard Classes and CategoriesNot Classified

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: OI1700000
HS 번호: 29183000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25
기존화학 물질: KE-27630
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 6건

EPA Safer Chemical Functional Use Classes -> Solvents

Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationPentanoic acid, 4-oxo-, ethyl ester: ACTIVE

응용 분야 · 3건

출처Reported found in white bread, roasted onion, wheat bread, cognac, malt whiskey, grape wines, cocoa, bilberry wine, Bourbon vanilla and cherimoya (Annona cheremolia Mill.).

용도Ethyl levulinate is used to develop a preparative HPLC method to preserve wine aromas and isolates fruity characteristics of red wine aroma extracts

일반 설명Ethyl levulinate is diluent for biodiesel fuels with high saturated fatty acid content.

제조 방법

Usually obtained by direct esterification of levulinic acid with ethanol and H2SO4 in benzene or in toluene; also in the presence of HCI in ethanol; other methods starting from glucose, fructose and others are of less importance.