4-(Diethoxymethyl)benzaldehyde

C12H16O3CAS 81172-89-6208.26 g/mol

Open in Covalent MOL file
OOO
AcetalAldehydeEther

Properties

Molecular formula
C12H16O3
Molar mass
208.26 g/mol
Exact mass
208.1099 Da
logP
2.57Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 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
81172-89-6
SMILES
CCOC(C1=CC=C(C=C1)C=O)OCC
InChIKey
HTMXMFARWHNJDW-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O3/c1-3-14-12(15-4-2)11-7-5-10(9-13)6-8-11/h5-9,12H,3-4H2,1-2H3

Weigh it out

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

Work with 4-(Diethoxymethyl)benzaldehyde

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

(Diethoxymethyl)benzene774-48-155 % similar 4-Ethoxybenzaldehyde10031-82-055 % similar 1-Bromo-4-(diethoxymethyl)benzene34421-94-855 % similar Cuminaldehyde122-03-250 % similar 3,4-Diethoxybenzaldehyde2029-94-946 % similar 4-Ethylbenzaldehyde4748-78-145 % similar 1,4-Benzenedicarboxaldehyde623-27-844 % similar 4-Propylbenzaldehyde28785-06-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Phenoxyethyl isobutyrate103-60-6 Ethyl (S)-2-hydroxy-4-phenylbutyrate125639-64-7 4-(Pentyloxy)benzoic acid15872-41-0 2-[4-(1,1-Dimethylethyl)phenoxy]acetic acid1798-04-5 Amyl salicylate2050-08-0 Asarone2883-98-9 4-Butoxybenzeneacetic acid4547-57-3 Elemicin487-11-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook