메틸(3-)-2,4-,펜탄디온

3-Methyl-2,4-pentanedione

HCID 69949CAS 815-57-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(=O)C(C)C(C)=O
InChIKey: GSOHKPVFCOWKPU-UHFFFAOYSA-N
분자식: C6H10O2
평균 분자량: 114.14 g/mol
단동위원소 질량: 114.06807956

개요

structure in first source

이름 및 식별자

우선 이름: 3-Methyl-2,4-pentanedione
IUPAC: 3-methylpentane-2,4-dione
현지명: 메틸(3-)-2,4-,펜탄디온
영어명: 3-METHYL-2,4-PENTANEDIONE
분자식: C6H10O2
분자량: 114.14

이름 및 동의어

3-Methyl-2,4-pentanedione815-57-63-Methylpentane-2,4-dioneMethylacetylacetoneNSC-15756NF8ZG9V2JEDTXSID70231142RefChem:94718DTXCID70153633212-420-31,1-Diacetylethane2,4-Pentanedione, 3-methyl-

이름 더 보기

3-메틸-2,4-펜테인다이온2,4-펜탄디온,3-메틸-3-메틸-2,4-펜탄다이온3-메틸아세틸아세톤메틸(3-)-2,4-,펜탄디온3-메틸-2,4-펜탄디온3-Methyl-2,4-pentadioneDK9243-ACETYL-2-BUTANONE3-Acetylbutane-2-one3-methyl-2,4-pentyldione

MFCD00008762EINECS 212-420-3methyl acetylacetoneNSC 157563-methyl-pentane-2,4-dione3-Acetylbutan-2-one3-methyl-acetylacetone3-methyl-2,4-pentandione

데이터베이스 식별자

CAS: 815-57-6
PubChem CID: 69949
DTXSID: DTXSID70231142
ChEMBL: CHEMBL1650633
UNII: NF8ZG9V2JE
EC Number: 212-420-3
Nikkaji: J110.475F

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 8
형식 전하: 0
복잡도: 102

실험 및 물리화학적 성질

SpringerMaterials PropertiesDiamagnetic susceptibility

물리화학적 성질

녹는점: -7.75 °C · -7.75°C (estimate)
끓는 점: 172 · 172-174 °C(lit.)
밀도: 0.981 g/mL · 0.981 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.442(lit.)
인화점: 134 °F · 134 °F
저장 조건: 2 · Inert atmosphere,2-8°C
산도 계수 (pKa): 1 · pK1:10.87 (25°C)
물리적 상태: 투명한 액체
색상: Light yellow to Yellow to Green
수용성: 물에 용해됩니다.
BRN: 635909 · 635909
InChI: InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3
InChIKey: GSOHKPVFCOWKPU-UHFFFAOYSA-N
SMILES: CC(=O)C(C)C(=O)C
LogP: 0.623 · 0.623 (est)

화학적 성질

clear colourless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

wgk: 3
ridadr: UN 1224 3/PG 3
HS 번호: 2914.19.0000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
포장분류: III
위험 등급: 3
기존화학 물질: KE-24705
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 2건

용도3-Methyl-2,4-pentanedione involves in asymmetric substitution of 1,3-diphenyl-2-propenyl acetate catalyzed by amphiphilic resin-supported monodentate phosphine ligands can occur.

일반 설명Peroxynitrite promoted aerobic oxidation of 3-methyl-2,4-pentanedione has been reported. The kinetics of the reaction of OH radicals with 3-methyl-2,4-pentanedione has been investigated in the gas-phase using a pulsed laser photolysis-laser induced fluorescence technique. 3-methyl-2,4-pentanedione participates in asymmetric substitution of 1,3-diphenyl-2-propenyl acetate catalyzed by amphiphilic resin-supported monodentate phosphine ligands.