Ethyl hept-6-ynoate

CAT: 0127-OR1061281-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1061281-01Size:100 mg

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CAS Number

105339-02-4

MDL Number

MFCD22041859

Purity

98%

Smiles

C#CCCCCC(OCC)=O

Chemical Information

Ethyl hept-6-ynoate

CAS Number	105339-02-4
PubChem CID	90302741
IUPAC Name	ethyl hept-6-ynoate
Molecular Formula	C9H14O2
Molecular Weight	154.21
XLogP	1.9
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	11
Formal Charge	0
Complexity	152

SMILES

CCOC(=O)CCCCC#C

InChI

InChI=1S/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h1H,4-8H2,2H3

InChIKey

ZLLMGVUBOKDNGW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 105339-02-4

CID: 90302741

Formula: C9H14O2

MW: 154.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	154.21
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	154.099379685
Monoisotopic Mass	154.099379685
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	152
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1013236-01	Ethyl Hept-2-Ynoate
OR1071451-01	Methyl hept-6-ynoate
OR87331-01	Tert-Butyl hept-6-ynoate
OR92056-01	2,5-Dioxopyrrolidin-1-yl hept-6-ynoate
OR01811-01	Ethyl hept-6-enoate
OR1030862-01	Ethyl But-3-Ynoate
OR14510-01	Ethyl but-2-ynoate
OR1027070	Ethyl Oct-2-Ynoate
OR1041226-01	Ethyl hex-5-ynoate
OR95644-01	Ethyl pent-2-ynoate

Catalog	Name
HY-W242243	Ethyl hept-6-ynoate
KBA11607-01	Ethyl 3-oxohept-6-ynoate
275672-01	Ethyl but-2-ynoate
DCA84107	Ethyl but-3-ynoate
GTR19276175-01	Ethyl hex-5-ynoate
GTR19275275-01	Ethyl pent-4-ynoate
XCA03635-01	Ethyl 4-hydroxypent-2-ynoate
WDA41750-01	Ethyl 4-phenylbut-2-ynoate
YEA84420-01	Ethyl 3-cyclopropylprop-2-ynoate
RBA65803-01	Ethyl 3-bromoprop-2-ynoate