Myrac aldehyde

C₁₃H₂₀OCAS 37677-14-8192.30 g/mol

Open in Covalent MOL file

Aldehyde Alkene

Properties

Molecular formula: C₁₃H₂₀O
Molar mass: 192.30 g/mol
Exact mass: 192.1514 Da
Density: 0.933 g/mL (at 20 °C)
Boiling point: 108 °C (at 1.6 Torr)
logP: 3.66Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4

Hazards

Warning

H317 May cause an allergic skin reaction74.9% of notifiers
H411 Toxic to aquatic life with long lasting effects94.9% of notifiers

Aggregated from 1,360 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, P501

Identifiers

CAS number

37677-14-8

SMILES

CC(C)=CCCC1=CCC(C=O)CC1

InChIKey

MQBIZQLCHSZBOI-UHFFFAOYSA-N

InChI

InChI=1S/C13H20O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h4,6,10,13H,3,5,7-9H2,1-2H3

Weigh it out

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

Names and synonyms

16 names · show all

3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-penten-1-yl)-
3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-pentenyl)-
4-(4-Methyl-3-penten-1-yl)-3-cyclohexene-1-carboxaldehyde
1-(4-Methyl-3-pentenyl)-1-cyclohexene-4-carboxaldehyde
1-(4-Methyl-3-pentenyl)-4-formyl-1-cyclohexene
4-(4-Methyl-3-pentenyl)-3-cyclohexenecarboxaldehyde
para-Myrac aldehyde
Empetaal
4-(4′-Methylpent-3′-enyl)cyclohex-3-enal
p-Myrac aldehyde
Emfetal
4-(4-Methyl-3-pentenyl)-3-cyclohexene-1-carboxaldehyde
4-(4-Methylpent-3-en-1-yl)cyclohex-3-ene-1-carboxaldehyde
Isohexenyl cyclohexenylcarboxaldehyde
Vertomugal
4-(4-Methylpent-3-enyl)cyclohex-3-ene-1-carbaldehyde

Work with Myrac aldehyde

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

Hydroxymethylpentylcyclohexenecarboxaldehyde31906-04-452 % similar (+-)-2,6-Dimethyl-5-heptenal106-72-946 % similar Tetrahydrobenzaldehyde100-50-540 % similar Citronellal106-23-040 % similar (R)-Citronellal2385-77-540 % similar (S)-(-)-Citronellal5949-05-340 % similar Sulcatone110-93-039 % similar Citral5392-40-538 % similar

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

Same formula

Ionone127-41-3 Pseudoionone141-10-6 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one14901-07-6 4-N-Heptylphenol1987-50-4 (2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one23726-92-3 α-Damascone43052-87-5 2-Heptylphenol5284-22-0 δ-Damascone57378-68-4

Elsewhere

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