2,2-Dimethyl-4-pentenal

C₇H₁₂OCAS 5497-67-6112.17 g/mol

Open in Covalent MOL file

Aldehyde Alkene

Properties

Molecular formula: C₇H₁₂O
Molar mass: 112.17 g/mol
Exact mass: 112.0888 Da
Boiling point: 124–126 °C
logP: 1.79Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 3

Hazards

Danger

H225 Highly Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed83% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H412 Harmful to aquatic life with long lasting effects19.1% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

5497-67-6

SMILES

C=CCC(C)(C)C=O

InChIKey

DXSDIWHOOOBQTJ-UHFFFAOYSA-N

InChI

InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h4,6H,1,5H2,2-3H3

Weigh it out

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

Names and synonyms

4 names

4-Pentenal, 2,2-dimethyl-
2,2-Dimethyl-4-penten-1-al
NSC 14676
2,2-Dimethylpent-4-enal

Work with 2,2-Dimethyl-4-pentenal

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Hydroxypivaldehyde597-31-946 % similar 4,4-Dimethyl-1-pentene762-62-946 % similar 2,2-Dimethyl-4-pentenoic acid16386-93-942 % similar 4,4-Dimethyl-1-hexene1647-08-139 % similar (2R)-2-Amino-2-methyl-4-pentenoic acid96886-56-534 % similar Pivaldehyde630-19-333 % similar 4,6-Dimethylhept-1-en-4-ol32189-75-632 % similar Diethyl diallylmalonate3195-24-231 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Heptyn-1-ol1002-36-4 3-Hepten-2-one1119-44-4 Dicyclopropylmethanol14300-33-5 3,4-Dimethyl-1-pentyn-3-ol1482-15-1 3-Heptyn-1-ol14916-79-1 3-Cyclohexene-1-methanol1679-51-2 Methylenecyclohexane oxide185-70-6 trans-2-Heptenal18829-55-5

Elsewhere

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