Dimedone (HCID 31358)

이름 및 식별자

우선 이름: Dimedone
IUPAC: 5,5-dimethylcyclohexane-1,3-dione
현지명: 5,5-디메틸-1,3-사이클로헥사디온
영어명: Dimedone
분자식: C8H12O2
분자량: 140.18

이름 및 동의어

Dimedone126-81-85,5-DIMETHYL-1,3-CYCLOHEXANEDIONEMethoneCyclomethoneMedonDimedon1,3-Cyclohexanedione, 5,5-dimethyl-Methon1,1-Dimethyl-3,5-diketocyclohexane1,1-Dimethyl-3,5-cyclohexanedioneLU 274

이름 더 보기

5,5-다이메틸-1,3-사이클로헥산디온5,5-디메틸-1,3-사이클로헥사디온5,5-디메틸-1,3-시클로헥산디온5,5-DIMETHYL-CYCLOHEXANE-1,3-DIONE5,5-Dimethyl-1,3-cyclohexadionelu274

B2B5DSX2FCNSC-14984DTXSID8021987RefChem:134141DTXCID101987204-804-45,5-Dimethylcyclohexane-1,3-dione5,5-Dimethyldihydroresorcinol

데이터베이스 식별자

CAS: 126-81-8
PubChem CID: 31358
DTXSID: DTXSID8021987
UNII: B2B5DSX2FC
EC Number: 204-804-4
Nikkaji: J2.014A

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 162

실험 및 물리화학적 성질

Vapor Pressure0.06 [mmHg]

Physical DescriptionSolid; [Merck Index] White crystalline powder; [Alfa Aesar MSDS]

Kovats Retention Index · 2건

1101

1176

물리화학적 성질

녹는점: 146 · 146-148 °C (lit.)
끓는 점: 216.69 °C · 216.69°C (rough estimate)
밀도: 1.0373 · 1.0373 (rough estimate)
굴절률: 1.4787 · 1.4787 (estimate)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 4.01 g/L · 4.01g/L
산도 계수 (pKa): 4.8 · 4.8(at 25℃)
물리적 상태: 액체
색상: 무색~황색으로 투명함
수용성: 0.416 g/100mL · 0.416g/100mL(25℃)
Merck: 14 · 14,3242
BRN: 471489 · 471489
안정성: 안정적이지만 빛에 민감할 수 있습니다. 강한 산화제와 호환되지 않습니다.
InChI: 1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3
InChIKey: BADXJIPKFRBFOT-UHFFFAOYSA-N
SMILES: CC1(C)CC(=O)CC(=O)C1
LogP: 1.3 at · 1.3 at 20℃
NIST: Dimedone(126-81-8)
EPA: 1 · 1,3-Cyclohexanedione, 5,5-dimethyl- (126-81-8)

화학적 성질

solid

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 70% (7 of 10) of all reports.

Warning

H315 (30%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (30%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (30%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 7 of 10 reports by companies.；There are 3 notifications provided by 3 of 10 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory Information · 3건

Chemical: 1,3-Cyclohexanedione, 5,5-dimethyl-

Status: Active Update: 21-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5719

1,3-Cyclohexanedione, 5,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See o-Methylcyclohexanone.

Hazard Classes and CategoriesSkin Irrit. 2 (30%)；Eye Irrit. 2A (30%)；STOT SE 3 (30%)

규제 정보

Regulatory Information · 3건

Chemical: 1,3-Cyclohexanedione, 5,5-dimethyl-

Status: Active Update: 21-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5719

1,3-Cyclohexanedione, 5,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: GV0345000
HS 번호: 29142900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-36-26
기존화학 물질: KE-11289
F 고인화성물질: 8-9
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

UsesUsed to identify aldehydes; [Merck Index]

General Manufacturing Information1,3-Cyclohexanedione, 5,5-dimethyl-: ACTIVE

응용 분야 · 2건

용도Reagent used in synthesis of fused 3-methylfuransDimedone is used in organic chemistry to identify the presence of aldehyde group. It is also used as a catalyst in the formation of transition-metal complexes. Further, it is also employed in colorimetry, crystallography, luminescence and spectrophotometric analysis. In addition to this, it is used in the synthesis of naturally occurring fused 3-methylfurans.

일반 설명5,5-dimethyl-1,3-cyclohexanedione (Dimedone) is basically a highly sensitive and very specific reagent used for the determination of aldehydes. It is highly advantageous as it is environment friendly, give high yields and is a simple workup procedure.