ζ-Oxobenzeneheptanoic acid

C₁₃H₁₆O₃CAS 7472-43-7220.27 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₁₃H₁₆O₃
Molar mass: 220.27 g/mol
Exact mass: 220.1099 Da
Melting point: 82–83 °C
logP: 2.90Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 7

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

7472-43-7

SMILES

O=C(O)CCCCCC(=O)c1ccccc1

InChIKey

DOQWHEUDAHLEPT-UHFFFAOYSA-N

InChI

InChI=1S/C13H16O3/c14-12(11-7-3-1-4-8-11)9-5-2-6-10-13(15)16/h1,3-4,7-8H,2,5-6,9-10H2,(H,15,16)

Weigh it out

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

Names and synonyms

6 names

Benzeneheptanoic acid, ζ-oxo-
Hexanoic acid, 6-benzoyl-
7-Oxo-7-phenylheptanoic acid
7-Phenyl-7-oxoheptanoic acid
6-Benzoylhexanoic acid
NSC 401949

Work with ζ-Oxobenzeneheptanoic 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

5-Benzoylvaleric acid4144-62-196 % similar δ-Oxobenzenepentanoic acid1501-05-990 % similar 3-Benzoylpropionic acid2051-95-877 % similar 1,6-Diphenyl-1,6-hexanedione3375-38-071 % similar 9-Phenylnonanoic acid16269-06-066 % similar 8-Phenyloctanoic acid26547-51-366 % similar 7-Phenyl heptanoic acid40228-90-866 % similar Benzenepentadecanoic acid40228-93-166 % similar

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

Same formula

Alpha-Cyclopentylmandelic acid427-49-6 Ethyl alpha-benzylacetoacetate620-79-1 cis-3-Hexenyl salicylate65405-77-8 3-Cyclopentyloxy-4-methoxybenzaldehyde67387-76-2 1,1-Dimethylethyl 4-ethenylphenyl carbonate87188-51-0

Elsewhere

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