Oct-1-yn-3-ol

CAT: 0127-OR8859-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR8859-01Size:5 g

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

818-72-4

MDL Number

MFCD00004588

Purity

98%

Smiles

CCCCCC(O)C#C

Chemical Information

1-Octyn-3-ol

CAS Number	818-72-4
PubChem CID	13166
IUPAC Name	oct-1-yn-3-ol
Molecular Formula	C8H14O
Molecular Weight	126.20
XLogP	2
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Heavy Atom Count	9
Formal Charge	0
Complexity	98

SMILES

CCCCCC(C#C)O

InChI

InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3

InChIKey

VUGRNZHKYVHZSN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 818-72-4

CID: 13166

Formula: C8H14O

MW: 126.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	126.20
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	126.104465066
Monoisotopic Mass	126.104465066
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	98.4
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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PC1001052	2- (4- (trifluoromethyl) phenyl) oct-3-yn-2-ol
OR1023678-01	Dec-3-Yn-1-Ol