메틸(6-)-2,4-헵탄디온

2,4-Heptanedione, 6-methyl-

HCID 76354CAS 3002-23-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(=O)CC(=O)CC(C)C
InChIKey: IGMOYJSFRIASIE-UHFFFAOYSA-N
분자식: C8H14O2
평균 분자량: 142.2 g/mol
단동위원소 질량: 142.09937969

개요

6-Methylheptan-2,4-dione is a beta-diketone.

이름 및 식별자

우선 이름: 2,4-Heptanedione, 6-methyl-
IUPAC: 6-methylheptane-2,4-dione
현지명: 메틸(6-)-2,4-헵탄디온
영어명: 6-METHYL-2,4-HEPTANEDIONE
분자식: C8H14O2
분자량: 142.2

이름 및 동의어

6-Methyl-2,4-heptanedione6-Methylheptane-2,4-dione3002-23-1Isovalerylacetone2,4-Heptanedione, 6-methyl-NSC 94NSC-94EINECS 221-093-6O97VUG08UBAI3-11696DTXSID50627686Methylheptane2,4dione

이름 더 보기

6-메틸-2,4-헵테인다이온메틸(6-)-2,4-헵탄디온6-메틸-2,4-헵탄디온NSC 46469NSC 42240NSC 42238AKOS MSC-03726-methyl-4-heptanedione

RefChem:4438912,4Heptanedione, 6methylDTXCID10381176-Methylheptan-2,4-dioneUNII-O97VUG08UBNSC94MFCD00008939AS-77990

데이터베이스 식별자

CAS: 3002-23-1
PubChem CID: 76354
DTXSID: DTXSID5062768
ChEBI: CHEBI:180305
UNII: O97VUG08UB
EC Number: 221-093-6
Nikkaji: J110.622H

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 10
형식 전하: 0
복잡도: 136

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Aliphatic Ketones, Other

LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 25 °C · 25°C
끓는 점: 73 °C · 73 °C (18 mmHg)
밀도: 0.92 g/mL · 0.92 g/mL at 25 °C (lit.)
굴절률: 1.455 · 1.455-1.4577
인화점: 58 °C · 58 °C
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 9.23 · 9.23±0.10(Predicted)
물리적 상태: 투명한 액체
색상: 노란색
Specific Gravity: 0.92 · 0.92
수용성: 물에 녹지 않습니다.
BRN: 1751122 · 1751122
InChI: 1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3
InChIKey: IGMOYJSFRIASIE-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)CC(C)=O
LogP: 1.642 · 1.642 (est)
EPA: 2 · 2,4-Heptanedione, 6-methyl- (3002-23-1)

화학적 성질

Clear colorless to pale yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (93.9%): 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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: 2,4-Heptanedione, 6-methyl-

Status: Active Update: 02-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19720

2,4-Heptanedione, 6-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See 2-Undecanone.

Hazard Classes and CategoriesFlam. Liq. 3 (93.9%)

독성 정보

Adverse EffectsNeurotoxin - Acute solvent syndrome

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
HS 번호: 29141990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
포장분류: III
위험 등급: 3
기존화학 물질: KE-24153
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

용도 및 제조

General Manufacturing Information2,4-Heptanedione, 6-methyl-: ACTIVE

응용 분야

용도6-Methylheptane-2,4-dione, is used as a multipurpose intermediate. It is an important raw material and intermediate used in Organic Synthesis, Pharmaceutical industry