6-Heptynoic acid

C₇H₁₀O₂CAS 30964-00-2126.15 g/mol

Open in Covalent MOL file

Alkyne Carboxylic acid

Properties

Molecular formula: C₇H₁₀O₂
Molar mass: 126.15 g/mol
Exact mass: 126.0681 Da
logP: 1.26Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 4

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

30964-00-2

SMILES

C#CCCCCC(=O)O

InChIKey

OFCPMJGTZUVUSM-UHFFFAOYSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 6-Heptynoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

10-Undecynoic acid2777-65-396 % similar 17-Octadecynoic acid34450-18-596 % similar 5-Hexynoic acid53293-00-888 % similar 4-Pentynoic acid6089-09-472 % similar Adipic acid124-04-961 % similar Pimelic acid111-16-058 % similar Sebacic acid111-20-658 % similar Azelaic acid123-99-958 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Methyl-1,3-cyclohexanedione1193-55-1 Cycloheptane-1,3-dione1194-18-9 3,4-Dimethyl 1,2-cyclopentandione13494-06-9 3,5-Dimethyl-1,2-cyclopentanedione13494-07-0 tert-Butyl propiolate13831-03-3 Methyl 2,4-hexadienoate1515-80-6 Methyl 3-methylenecyclobutanecarboxylate15963-40-3 2-Acetylcyclopentanone1670-46-8

Elsewhere

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