18-(tert-Butoxy)-18-oxooctadecanoic acid

C₂₂H₄₂O₄CAS 843666-40-0370.57 g/mol

Open in Covalent MOL file

Carboxylic acid Ester

Properties

Molecular formula: C₂₂H₄₂O₄
Molar mass: 370.57 g/mol
Exact mass: 370.3083 Da
logP: 6.65Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 17

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

843666-40-0

SMILES

CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)O

InChIKey

WDUQJXKBWRNMKI-UHFFFAOYSA-N

InChI

InChI=1S/C22H42O4/c1-22(2,3)26-21(25)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(23)24/h4-19H2,1-3H3,(H,23,24)

Weigh it out

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

Names and synonyms

1 names

Octadecanedioic acid mono-tert-butyl ester

Work with 18-(tert-Butoxy)-18-oxooctadecanoic 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

20-(tert-Butoxy)-20-oxoicosanoic acid683239-16-9100 % similar 15-(tert-Butoxy)-15-oxopentadecanoic acid905302-42-3100 % similar Mono-tert-butyl succinate15026-17-277 % similar 3-(tert-Butoxy)-3-oxopropanoic acid40052-13-963 % similar Monomethyl azelate2104-19-061 % similar 1-Methyl octanedioate3946-32-561 % similar tert-Butyl 4-hydroxybutanoate59854-12-561 % similar Monomethyl sebacate818-88-261 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Bis(2-ethylhexyl) adipate103-23-1 Dioctyl adipate123-79-5 Docosanedioic acid505-56-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook