5-Heptyn-3-ol

CAT: 0127-OR1077357Size: 5 mLDry Ice: NoHazardous: No

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CAT#:0127-OR1077357Size:5 mL

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

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CAS Number

19781-82-9

MDL Number

MFCD00046680

Purity

>97.0%

Smiles

CCC (CC#CC) O

Chemical Information

5-Heptyn-3-ol

CAS Number	19781-82-9
PubChem CID	543129
IUPAC Name	hept-5-yn-3-ol
Molecular Formula	C7H12O
Molecular Weight	112.17
XLogP	1.6
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	104

SMILES

CCC(CC#CC)O

InChI

InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h7-8H,4,6H2,1-2H3

InChIKey

VOHBMHAELZLACG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 19781-82-9

CID: 543129

Formula: C7H12O

MW: 112.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	112.17
XLogP3	1.6
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	104
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