화학 백과사전 / Pharmaceutical Intermediates / Organic Intermediate / Agrochemicals & Pesticides

Isobutyl acetoacetate

CAS：7779-75-1
MW:158.19496
MF：C8H14O3

Isobutyl acetoacetate has a sweet, winey, brandy-like odor and asweet and slightly fruity flavor. May be prepared from isobutyl acetate by heating in the presence of sodium isobutylate. 자세히 보기+

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

1. 이름 및 식별자

1.1 제품명: Isobutyl acetoacetate

1.2 동의어: 2-methylpropyl 3-oxobutanoate; Butanoic acid, 3-oxo-, 2-methylpropyl ester; EINECS 231-937-5; Isobutyl 3-oxobutanoate; MFCD00059349;

1.3 CAS No.: 7779-75-1

1.4 CID: 522677

1.5 EINECS 번호: 231-937-5

1.6 분자식: CH3COCH2COOCH2CH(CH3)3

1.7 Inchi: InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3

1.8 InchiKey: ZYXNLVMBIHVDRH-UHFFFAOYSA-N

1.9 교회법에 의거 한 SMILES: CC(C)COC(=O)CC(=O)C

1.10 이성질체 SMILES: CC(C)COC(=O)CC(=O)C

2. 성질

2.1 pKa: 10?+-.0.46(Predicted)

3. MSDS 정보

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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4. NMR 스펙트럼

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

1H NMR : 90 MHz in CDCl3

IR : CCl4 solution

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

5. 합성 선형

7779-75-1Total: 10 합성 선형

123-86-4 549 공급자

7779-75-1 34 공급자

78-83-1 230 공급자

105-45-3 245 공급자

7779-75-1 34 공급자

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6. 전구체 및 제품

업스트림 제품:

13259-29-5

75-36-5

5394-63-8

85920-63-4

141-97-9

110-19-0

123-86-4

2343-88-6

78-83-1

105-45-3

57654-60-1

다운스트림 제품:

95549-58-9

50639-30-0

591-60-6

110544-72-4

27944-79-2

106064-33-9

89080-63-7

61312-59-2

110-19-0

115-11-7

5396-89-4

7. 화학 데이터 계산

Molecular Weight：158.19496g/mol
Molecular Formula：C₈H₁₄O₃
Compound Is Canonicalized：True
XLogP3-AA：158.094294304
Monoisotopic Mass：158.094294304
Complexity：149
Rotatable Bond Count：5
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：43.4
Heavy Atom Count：：11
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：AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSggAICCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABQIAAACAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==