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3-Methyl-1-Pentyn-3-ol

CAS No.:

77-75-8

Catalog Number:

AG003JOT

Molecular Formula:

C6H10O

Molecular Weight:

98.1430

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Product Description

Catalog Number:

AG003JOT

Chemical Name:

3-Methyl-1-Pentyn-3-ol

CAS Number:

77-75-8

Molecular Formula:

C6H10O

Molecular Weight:

98.1430

MDL Number:

MFCD00004479

IUPAC Name:

3-methylpent-1-yn-3-ol

InChI:

InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3

InChI Key:

QXLPXWSKPNOQLE-UHFFFAOYSA-N

SMILES:

CC(C#C)(CC)O

EC Number:

201-055-5

Properties

Complexity:

98

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

1

Defined Atom Stereocenter Count:

0

Defined Bond Stereocenter Count:

0

Exact Mass:

98.073g/mol

Formal Charge:

0

Heavy Atom Count:

7

Hydrogen Bond Acceptor Count:

1

Hydrogen Bond Donor Count:

1

Isotope Atom Count:

0

Molecular Weight:

98.145g/mol

Monoisotopic Mass:

98.073g/mol

Rotatable Bond Count:

2

Topological Polar Surface Area:

20.2A^2

Undefined Atom Stereocenter Count:

1

Undefined Bond Stereocenter Count:

0

XLogP3:

0.8

Literature

Title	Journal
Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.	Journal of medicinal chemistry 20081113
The mechanism of action of paraldehyde and methylpentynol on neuromuscular transmission in the frog.	British journal of pharmacology and chemotherapy 19560601

Properties