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6-Heptynoic Acid Methyl Ester

CAT: 0572-TRC-H265715-2.5GSize: 2.5 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-H265715-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
56909-02-5
Synonyms
Methyl 6-heptynoate
Hazard Statement
Causes severe skin burns and eye damage; UN number: UN1760; Packing Group: II
Smiles
COC(=O)CCCCC#C
Molecular Formula
C8H12O2
Molecular Weight
140.18
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Methyl 6-heptynoate
CAS Number56909-02-5
PubChem CID557075
IUPAC Namemethyl hept-6-ynoate
Molecular FormulaC8H12O2
Molecular Weight140.18
XLogP2
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count10
Formal Charge0
Complexity141
SMILES
COC(=O)CCCCC#C
InChI
InChI=1S/C8H12O2/c1-3-4-5-6-7-8(9)10-2/h1H,4-7H2,2H3
InChIKey
SIAYBFIHWUHVRJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 6-heptynoate
CAS: 56909-02-5
CID: 557075
Formula: C8H12O2
MW: 140.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight140.18
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass140.083729621
Monoisotopic Mass140.083729621
Topological Polar Surface Area26.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity141
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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