화학 백과사전 / Pharmaceutical Intermediates / Custom Manufacturing

1-크로세톤

CAS：1629-60-3
MW:98.145
MF：C6H10O

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

1. 이름 및 식별자

1.1 제품명: 1-크로세톤

1.2 동의어: hex-1-en-3-one; hexenone,1-hexen-3-one; n-Propyl vinyl ketone; Propyl vinyl ketone; Vinyl propyl ketone;

1.3 CAS No.: 1629-60-3

1.4 CID: 15395

1.5 EINECS 번호: 216-625-9

1.6 분자식: C6H10O

1.7 Inchi: InChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3

1.8 InchiKey: JTHNLKXLWOXOQK-UHFFFAOYSA-N

1.9 교회법에 의거 한 SMILES: CCCC(=O)C=C

1.10 이성질체 SMILES: CCCC(=O)C=C

2. 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)
Signal word	Danger
Hazard statement(s)	H225 Highly flammable liquid and vapour H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
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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3. NMR 스펙트럼

13C NMR : Predict

1H NMR : Predict

Mass spectrum (electron ionization)

4. 합성 선형

1629-60-3Total: 23 합성 선형

592-41-6 32 공급자

1629-60-3 11 공급자

105-31-7 31 공급자

1629-60-3 11 공급자

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5. 전구체 및 제품

업스트림 제품:

689-00-9

4798-44-1

592-41-6

105-31-7

764-60-3

5063-05-8

다운스트림 제품:

29898-25-7

82297-65-2

592-41-6

6210-51-1

589-38-8

3848-24-6

89665-13-4

6. 화학 데이터 계산

Molecular Weight：98.145g/mol
Molecular Formula：C₆H₁₀O
Compound Is Canonicalized：True
Exact Mass：1.4
XLogP3-AA：98.073164938
Monoisotopic Mass：98.073164938
Complexity：74.2
Rotatable Bond Count：3
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：17.1
Heavy Atom Count：：7
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：AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAACAAAAAACIAKBSAAAAAAAgAAAIAAEAAEgAABIAAAAAAAAAgAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==