Hept-6-ynoic acid

CAT: 0127-OR52044-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR52044-01Size:1 g

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CAS Number

30964-00-2

Synonyms

(Pent-4-yn-1-yl) acetic acid

MDL Number

MFCD00239430

Purity

99%

Smiles

OC(=O)CCCCC#C

Chemical Information

6-Heptynoic acid

6-heptynoic acid is a medium-chain fatty acid.

CAS Number	30964-00-2
PubChem CID	4377950
IUPAC Name	hept-6-ynoic acid
Molecular Formula	C7H10O2
Molecular Weight	126.15
XLogP	1.2
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	9
Formal Charge	0
Complexity	129

SMILES

C#CCCCCC(=O)O

InChI

InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h1H,3-6H2,(H,8,9)

InChIKey

OFCPMJGTZUVUSM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 30964-00-2

CID: 4377950

Formula: C7H10O2

MW: 126.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	126.15
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	126.068079557
Monoisotopic Mass	126.068079557
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	129
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
FKA38183-01	Hept-5-ynoic acid
CSB-DT1969	Fmoc- (R) -2-amino-hept-6- ynoic acid
CSB-DT1967	Fmoc- (S) -2-amino-hept-6- ynoic acid
MBS9022461-01	Fmoc-(R)-2-amino-hept-6-ynoic acid
MBS9022459-01	Fmoc-(S)-2-amino-hept-6-ynoic acid
XTB19205-01	Fmoc- (S) -2-amino-hept-6-ynoic acid ee
JZB69259-01	(2S) -2-{[ (tert-Butoxy) carbonyl]amino}hept-6-ynoic acid
QWA80387-01	6-Phenylhex-5-ynoic acid
ZBA76928-01	7-Phenylhept-6-ynoic acid
TRC-F202201-250MG	2-Fluorohept-6-ynoic Acid