화학 백과사전 / Organic Intermediate / Pharmaceutical Intermediates / Pharmaceuticals and Biochemicals

Methyl acetoacetate

CAS：105-45-3
MW:116.11522
MF：C5H8O3

A clear colorless liquid. Flash point 158°F. Denser than water and slightly soluble in water. Vapors heavier than air.

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이름 및 식별자
성질
MSDS 정보
NMR 스펙트럼
화학 데이터 계산
관련 문제
실제 제품 정보

1. 이름 및 식별자

1.1 제품명: Methyl acetoacetate

1.2 동의어: 3-Oxobutanoic acid methyl ester, Acetoacetic acid methyl ester

1.3 CAS No.: 105-45-3

1.4 CID: 7757

1.5 EINECS 번호: 203-299-8

1.6 분자식: CH3COCH2COOCH3

1.7 Inchi: InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3

1.8 InchiKey: WRQNANDWMGAFTP-UHFFFAOYSA-N

1.9 교회법에 의거 한 SMILES: CC(=O)CC(=O)OC

1.10 이성질체 SMILES: CC(=O)CC(=O)OC

2. 성질

2.1 증기: 4.0 (Air= 1)

2.2 가용성: 460 g/L (20 oC)

2.3 증기: 4.0 (Air= 1)

2.4 PH: 3.8 (863g/l, H2O, 20℃)

2.5 pKa: 10.67±0.46(Predicted)

3. MSDS 정보

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

모두 보기

4. NMR 스펙트럼

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

1H NMR : 90 MHz in CDCl3

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

5. 합성 선형

105-45-3Total: 47 합성 선형

79-20-9 162 공급자

105-45-3 245 공급자

623-43-8 68 공급자

105-45-3 245 공급자

모두 보기

6. 전구체 및 제품

업스트림 제품:

623-43-8

141-97-9

6330-25-2

2911-22-0

1487-49-6

79-20-9

771-03-9

4525-25-1

다운스트림 제품:

623-58-5

4755-81-1

591-60-6

108-26-9

141-97-9

691-45-2

3600-18-8

3976-69-0

689-77-0

541-50-4

7. 화학 데이터 계산

Molecular Weight：116.11522g/mol
Molecular Formula：C₅H₈O₃
Compound Is Canonicalized：True
Exact Mass：0
XLogP3-AA：116.047344113
Monoisotopic Mass：116.047344113
Complexity：106
Rotatable Bond Count：3
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：43.4
Heavy Atom Count：：8
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAICCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABQIAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Toltal 215 공급자 자세히 보기

Hebei Hongtan Technology Co., Ltd.

^1YR

Tel: Update Time:2024/11/08

inquire

High quality Methyl acetoacetate (MAA) Cas 105-45-3 with best purity

Wuhan Fortuna Chemical Co., Ltd.

^1YR

Tel: Update Time:2024/08/08

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Methyl acetoacetate suppliers in China CAS NO.105-45-3

Hebei Yanxi Chemical Co.,Ltd

^1YR

Tel: Update Time:2024/11/14

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High quality Methyl acetoacetate CAS 105-45-3 in stock

Tianjin Furun Tongda International Trade Co., LTD

^1YR

Tel: Update Time:2024/11/15

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Baoji Guokang Healthchem co.,ltd

^1YR

Tel: Update Time:2024/11/15

inquire

9. 관련 문제

: What are the improved methods for the production of Methyl acetoacetate?Methyl acetoacetate is widely used in various fields such as pesticides, pharmaceuticals, dyes, polymer stabilizers, solvents, and organic synthesis. It serves as an intermediate for various fungicide..; What is the current research progress of Methyl acetoacetate?Background and overview Methyl acetoacetate is a colorless and transparent liquid with aromatic odor, relative density (d°) 1.0762, melting point -31.9℃, boiling point 171.7℃, refractive index (n°) ..; What are the applications of Methyl acetoacetate?Methyl acetoacetate has the molecular formula C5H8O3. This component itself has a strong odor, so it is necessary to wear protective clothing and masks in many processing companies to withstand its sm..; What will be the major enol form of methyl acetoacetate? I presume the best enol form would have a double bond between the two C=O" style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax">C=OC=O so they're conjugated, but I'm ..

10. 실제 제품 정보