Ethyl 3-oxohexanoate (HCID 238498)

개요

Ethyl 3-oxohexanoate is a fatty acid ethyl ester. It is functionally related to a 3-oxohexanoic acid.

이름 및 식별자

우선 이름: Ethyl 3-oxohexanoate
IUPAC: ethyl 3-oxohexanoate
영어명: Ethyl butyrylacetate
분자식: C8H14O3
분자량: 158.2

이름 및 동의어

Ethyl 3-oxohexanoateEthyl butyrylacetate3249-68-1Ethyl butyroacetateHexanoic acid, 3-oxo-, ethyl esterEthyl 3-KetohexanoateEthyl beta-ketohexanoateEthyl alpha-butyrylacetate3-Oxohexanoic Acid Ethyl EsterEthyl .alpha.-butyrylacetateFEMA No. 3683EINECS 221-835-9

이름 더 보기

MRIO-001FEMA 3683AKOS 220-93ButyrylacetateEthyl 3-oxohexanoEthy ButyrylacetateETHYL B-KETOCAPROATE

Butyrylacetic acid ethyl ester8Q1AHG710ECHEBI:18119AI3-23360NSC-42868ETHYL BUTYROYLACETATEKQWWVLVLVYYYDT-UHFFFAOYSA-DTXSID00186217

데이터베이스 식별자

CAS: 3249-68-1
PubChem CID: 238498
DTXSID: DTXSID00186217
ChEBI: CHEBI:18119
UNII: 8Q1AHG710E
EC Number: 221-835-9
Nikkaji: J100.919B

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 6
무거운 원자 수: 11
형식 전하: 0
복잡도: 140

실험 및 물리화학적 성질

SpringerMaterials PropertiesDiamagnetic susceptibility

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

Density0.983-1.000 (20 °C)

Flavoring AgentsEU Flavoring substances

Solubility · 3건

slightly

slightly soluble in water; soluble in fat

(in ethanol)

Boiling Point · 2건

104.00 °C. @ 22.00 mm Hg

90 °C (10 mm Hg); 104 °C (22 mm Hg)

물리화학적 성질

녹는점: -44 °C · -44°C
끓는 점: 104 °C22 · 104 °C22 mm Hg(lit.)
밀도: 0.989 g/mL · 0.989 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.427(lit.)
FEMA: 3683 · 3683 | ETHYL 3-OXOHEXANOATE
인화점: 173 °F · 173 °F
저장 조건: Sealed in dry,Room Temperature
용해도: soluble in Chloroform, Dichloromethane, Ethyl Acetate, Methanol
산도 계수 (pKa): 10.69 · 10.69±0.46(Predicted)
물리적 상태: 액체
색상: 무색의
냄새: 100 %에서 · 100.00%에서. 달콤한 녹색 땀이 나는 과일 베리
냄새 유형: 녹색
생물학적 소스: synthetic
수용성: 섞일 수 없음
JECFA Number: 602 · 602
BRN: 507689 · 507689
안정성: 안정적인. 강한 산화제와 호환되지 않습니다.
InChI: 1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3
InChIKey: KQWWVLVLVYYYDT-UHFFFAOYSA-N
SMILES: CCCC(=O)CC(=O)OCC
LogP: 1.78 · 1.78
NIST: 3 · Hexanoic acid, 3-oxo-, ethyl ester(3249-68-1)

화학적 성질

colourless liquid

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 92.3% (96 of 104) of all reports.

Not Classified

Aggregated GHS information provided per 104 reports by companies from 6 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: Hexanoic acid, 3-oxo-, ethyl ester

Status: Active Update: 31-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24415

Hexanoic acid, 3-oxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

안전 데이터

wgk: 3
rtecs: MO8420500
ridadr: NA 1993 / PGIII
HS 번호: 29183000
safety_code: 24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 3건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

응용 분야

용도Ethyl Butyrylacetate is used in the synthesis of pharmaceutical agents such as the anti-HIV agent (+/-)-Calanolide A.Also used in the synthesis of potent and selective polymerase inhibitors.

일반 설명Ethyl 3-oxohexanoate is a volatile flavor ester that is reported to occur in banana fruit. It can undergo bioreduction to form ethyl (R)-3-hydroxyhexanoate, another key food flavoring agent.

상·하류 제품 정보

상류 원료

하류 제품

6-BROMO-3-BUTYRYL-2H-CHROMEN-2-ONE 펜타논-2 프로필티오우라실 칼라놀라이드A ETHYL 3-HYDROXYHEXANOATE 6,7-Dihydroxy-4-propyl-2H-chromen-2-one 4(1H)-피리미디논,6-프로필-(9CI)

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]

연결된 노트

불러오는 중…

Ethyl 3-oxohexanoate

기본 정보

개요