(S)-(-)-Citronellal

C₁₀H₁₈OCAS 5949-05-3154.25 g/mol

Open in Covalent MOL file

Aldehyde Alkene

Properties

Molecular formula: C₁₀H₁₈O
Molar mass: 154.25 g/mol
Exact mass: 154.1358 Da
Density: 1.0123 g/mL (at 25 °C)
logP: 2.96Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction72.7% of notifiers
H319 Causes serious eye irritation99.3% of notifiers
H335 May cause respiratory irritation27.3% of notifiers
H411 Toxic to aquatic life with long lasting effects71.3% of notifiers

Aggregated from 143 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

5949-05-3

SMILES

CC(C)=CCC[C@H](C)CC=O

InChIKey

NEHNMFOYXAPHSD-JTQLQIEISA-N

InChI

InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1

Weigh it out

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

Names and synonyms

14 names · show all

(S)-Citronellal
6-Octenal, 3,7-dimethyl-, (3S)-
6-Octenal, 3,7-dimethyl-, (-)-
6-Octenal, 3,7-dimethyl-, (S)-
(3S)-3,7-Dimethyl-6-octenal
(-)-Citronellal
L-Citronellal
S-(-)-Citronellal
(S)-(-)-3,7-Dimethyl-6-octenal
(-)-β-Citronellal
(-)-(S)-Citronellal
L-(-)-Citronellal
(3S)-3,7-Dimethyloct-6-enal
(S)-3,7-Dimethyloct-6-enal

Work with (S)-(-)-Citronellal

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(R)-Citronellal2385-77-5Enantiomer Citric106-23-0Stereo not defined

Similar compounds

Citronellyl nitrile51566-62-258 % similar Citronellyl formate105-85-156 % similar Citronellol106-22-955 % similar (+)-Citronellol1117-61-955 % similar Citronellol26489-01-055 % similar L-Citronellol7540-51-455 % similar Citronellic acid502-47-653 % similar 3-Methylpentanedial6280-15-552 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

p-Menthan-3-one10458-14-7 (-)-α-Terpineol10482-56-1 3-Decen-2-one10519-33-2 Geraniol106-24-1 Nerol106-25-2 Isoborneol124-76-5 (-)-Linalool126-91-0

Elsewhere

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