기본 정보
- 표준 SMILES
CC(C)(C(=O)O)C(=O)O- InChIKey
OREAFAJWWJHCOT-UHFFFAOYSA-N- 분자식
- C5H8O4
- 평균 분자량
- 132.11 g/mol
- 단동위원소 질량
- 132.04225873
이름 및 식별자
- 우선 이름
- Dimethylmalonic acid
- IUPAC
- 2,2-dimethylpropanedioic acid
- 영어명
- Dimethylmalonic acid
- 분자식
- C5H8O4
- 분자량
- 132.11
이름 및 동의어
DIMETHYLMALONIC ACID595-46-02,2-Dimethylmalonic aciddimethylpropanedioic acidPropanedioic acid, dimethyl-2,2-dimethylpropanedioic acid2,2-Propanedicarboxylic acidMalonic acid, dimethyl-DTXSID5060489NSC-836CHEBI:11151755981WKX6B
이름 더 보기
DimethylmalonicRARECHEM AL BO 1448diMethyl-panedioicaciMalonicacid, dimethyl-DimethylmalonicAcid>Dimethylmalonic acid 98%dimethyl-propanedioicaciDIMETHYL-PROPANEDIOIC ACID
Propanedioic acid, 2,2-dimethyl-RefChem:588570DTXCID3042635209-867-1MFCD00004193propanedioic acid dimethyldimethyl-malonic acid2,2-dimethyl-propanedioic acid
데이터베이스 식별자
- CAS
595-46-0- PubChem CID
- 11686
- DTXSID
DTXSID5060489- ChEMBL
CHEMBL3360549- ChEBI
CHEBI:111517- UNII
- 55981WKX6B
- EC Number
- 209-867-1
- Nikkaji
- J6.778D
물성
구조 계산 물성
- XLogP
- 0.4
- 극성 표면적
- 74.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 131
실험 및 물리화학적 성질
LogP0.39
Solubility90 mg/mL at 13 °C
Melting Point192 °C
Vapor Pressure0.0014 [mmHg]
Physical Description
White crystalline solid; [Sigma-Aldrich MSDS]
Solid
물리화학적 성질
- 녹는점
- 191 · 191-193 °C (lit.)
- 끓는 점
- 292.77 °C · 292.77°C (rough estimate)
- 밀도
- 1.5633 · 1.5633 (rough estimate)
- 굴절률
- 1.4016 · 1.4016 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 메탄올에 용해됨
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 3.15 · 3.15(at 25℃)
- 색상
- 흰색에서 거의 흰색
- 수용성
- 90 g/L · 90g/L(13ºC)
- BRN
- 774375 · 774375
- InChI
- 1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)
- InChIKey
- OREAFAJWWJHCOT-UHFFFAOYSA-N
- SMILES
- CC(C)(C(O)=O)C(O)=O
- NIST
- Propanedioic acid, dimethyl-(595-46-0)
- EPA
- Propanedioic acid, dimethyl- (595-46-0)
화학적 성질
White solid
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Chemical: Propanedioic acid, dimethyl-
Propanedioic acid, 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 environment
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See Malonic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.6%)
규제 정보
Regulatory Information
Chemical: Propanedioic acid, dimethyl-
Propanedioic acid, dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29171900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 위험 등급
- IRRITANT
- 기존화학 물질
- KE-11810
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing InformationPropanedioic acid, 2,2-dimethyl-: ACTIVE
상·하류 제품 정보
하류 제품
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추가 설명
정의ChEBI: A dicarboxylic acid that is malonic acid in which both methylene hydrogens have been replaced by methyl groups.
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