5-Methylhex-1-Yn-3-Ol

CAT: 0127-OR1023459-01Size: 1 mLDry Ice: NoHazardous: No

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CAT#:0127-OR1023459-01Size:1 mL

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CAS Number

61996-79-0

Synonyms

5-methylhex-1-yn-3-ol

Purity

98%

Smiles

CC(C)CC(C#C)O

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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OR52547	5-Phenylpent-1-yn-3-ol
OR1952-01	But-3-yn-1-ol
OR75667-01	3,5-Dimethylhex-1-yn-3-ol
OR1004393	3-Methylhept-4-yn-3-ol
OR1066497-01	3-Methylhept-6-en-1-yn-3-ol
OR13227	3-Methyl-5-phenylpent-1-yn-3-ol
OR1023678-01	Dec-3-Yn-1-Ol

Catalog	Name
LCA99679	5-Methylhex-1-yn-3-ol
JH581218	But-3-yn-1-ol
sc-358465A	Non-5-yn-3-ol
HY-W015943	Hex-5-yn-1-ol
HY-W769499	3,5-Dimethylhex-1-yn-3-ol-d5
RG-E141418-01	3-Methyl-1-hexen-5-yn-3-ol
EAA18786	Pent-1-yn-3-ol
TAA35046-01	5,5-Diethoxypent-3-yn-2-ol
BAA74336-01	1-Phenylbut-3-yn-1-ol
465296-01	S-2- (5-Chloro-2- ((4-methoxybenzyl) amino) phenyl) -1,1,1-trifluoro-5-methylhex-5-en-3-yn-2-ol