5-Methylhex-1-yn-3-ol

CAT: 0926-LCA99679Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-LCA99679Size:5 g

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CAS Number

61996-79-0

MDL Number

MFCD00041606

Smiles

CC (C) CC (C#C) O

Molecular Formula

C7H12O

Molecular Weight

112.17 g/mol

Controlled

Chemical Information

5-Methyl-1-hexyn-3-ol

CAS Number	61996-79-0
PubChem CID	143856
IUPAC Name	5-methylhex-1-yn-3-ol
Molecular Formula	C7H12O
Molecular Weight	112.17
XLogP	1.4
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	8
Formal Charge	0
Complexity	96

SMILES

CC(C)CC(C#C)O

InChI

InChI=1S/C7H12O/c1-4-7(8)5-6(2)3/h1,6-8H,5H2,2-3H3

InChIKey

NTNUBJHPRAMQPC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 61996-79-0

CID: 143856

Formula: C7H12O

MW: 112.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	112.17
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	112.088815002
Monoisotopic Mass	112.088815002
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	96.2
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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