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5-Methyl-1-hexen-3-one structure

5-Methyl-1-hexen-3-one

CAS：2177-32-4
MW:112.172
MF：C7H12O

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Names and ldentifier
Msds
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 5-Methyl-1-hexen-3-one

1.2 Synonyms: 1-Hexen-3-one, 5-methyl-; 3-oxo-5-methyl-1-hexene; 5-Methyl-3-oxo-1-hexene; 5-methylhex-1-en-3-one; Isobutyl vinyl ketone; iso-Butyl Vinyl Ketone; iso-Butyl Vinyl Ketone (Stabilized with 1per cent BHT); Isobutyl Vinyl KetoneQ: What is Isobutyl Vinyl Ketone Q: What is the CAS Number of Isobutyl Vinyl Ketone Q: What is the storage condition of Isobutyl Vinyl Ketone Q: What are the applications of Isobutyl Vinyl Ketone; MFCD21262959; Vinyl isobutyl ketone;

1.3 CAS No.: 2177-32-4

1.4 CID: 3014081

1.5 Molecular Formula: C7H12O

1.6 Inchi: InChI=1S/C7H12O/c1-4-7(8)5-6(2)3/h4,6H,1,5H2,2-3H3

1.7 InChkey: CMXNFXBFNYHFAL-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(C)CC(=O)C=C

1.9 Isomers Smiles: CC(C)CC(=O)C=C

2. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

3. Synthesis Route

2177-32-4Total: 8 Synthesis Route

503-74-2

503-74-2 157 Suppliers

2177-32-4

2177-32-4 2 Suppliers

4798-46-3

4798-46-3

2177-32-4

2177-32-4 2 Suppliers

4. Precursor and Product

precursor:

593-60-2

593-60-2

104-15-4

104-15-4

13058-38-3

13058-38-3

503-74-2

503-74-2

147356-77-2

147356-77-2

53704-54-4

53704-54-4

412020-88-3

412020-88-3

91-66-7

91-66-7

1826-67-1

1826-67-1

4798-46-3

4798-46-3

product:

64-18-6

64-18-6

503-74-2

503-74-2

13706-86-0

13706-86-0

623-56-3

623-56-3

5. Computed Properties

Molecular Weight：112.172g/mol
Molecular Formula：C₇H₁₂O
Compound Is Canonicalized：True
Exact Mass：1.8
XLogP3-AA：112.088815002
Monoisotopic Mass：112.088815002
Complexity：92.6
Rotatable Bond Count：3
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：17.1
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：AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAKBSAAAAAAAgAAAIAAEAAEgAABIAAAAAAAAAgAAAAIAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

6. Toltal 1 Suppliers View more

5-Methyl-1-hexen-3-one

Jinlan Pharm-Drugs Technology Co., Limited

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Tel: Update Time:2024/08/08

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7. Realated Product Infomation

1. Names and Identifiers

1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 Molecular Formula
1.5 Inchi
1.6 InChkey
1.7 Canonical Smiles
1.8 Isomers Smiles

3. Synthesis Route

4. Precursor and Product

5. Computational chemical data

6. Toltal 1 Suppliers

7. Realated Product Infomation

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