Citronellal - CAS 106-23-0

Catalog:	BB001835
Product Name:	Citronellal
CAS:	106-23-0
Synonyms:	3,7-Dimethyl-6-octenal; Rhodinal
Application:	rac-Citronellal is a monoterpenoid and the major isolate in citronella oil. Citronella oil is an essential oil bearing insecticidal properties. rac-Citronellal is also often used as a fragrance ingredient.

Technical Data

IUPAC Name:	3,7-dimethyloct-6-enal
Description:	(±)-Citronellal is found in herbs and spices.
Molecular Weight:	154.25
Molecular Formula:	C10H18O
Canonical SMILES:	CC(CCC=C(C)C)CC=O
InChI:	InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3
InChI Key:	NEHNMFOYXAPHSD-UHFFFAOYSA-N
Boiling Point:	89 °C (11 torr)
Melting Point:	147 °C
Flash Point:	78°C
Purity:	> 95 %
Density:	0.85 g/cm³
Solubility:	Inert atmosphere, 2-8°C
Appearance:	Clear light yellow liquid
Storage:	Inert atmosphere, 2-8 °C
MDL:	MFCD00038090
LogP:	2.95790
Refractive Index:	1.445-1.45
Stability:	Stable under recommended storage conditions
Vapor Pressure:	0.28 [mmHg]

GHS Hazard Statement:	H315 (50.53%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P201, P202, P261, P264, P271, P272, P273, P280, P281, P285, P302+P352, P304+P340, P304+P341, P305+P351+P338, P308+P313, P310, P312, P321, P332+P313, P333+P313, P342+P311, P362, P363, P391, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
US-10993958-B1	Aldehyde functional monoterpenoids for the treatment of coronavirus infection	20200316
WO-2021122608-A1	Low-molecular gelling agent as fragrant substance dispensing system	20191220
WO-2021122684-A1	Dodecandien-1-ol and dodecen-1-ol or mixtures thereof as aroma chemicals	20191220
WO-2021122756-A1	Perfumed compositions, process of preparing thereof and uses	20191220
WO-2021123110-A1	Semi-solid natural perfume	20191220

PMID	Publication Date	Title	Journal
29844252	20180529	MAO-A Inhibitory Potential of Terpene Constituents from Ginger Rhizomes-A Bioactivity Guided Fractionation	Molecules (Basel, Switzerland)
29248742	20180201	Aminoadamantanes containing monoterpene-derived fragments as potent tyrosyl-DNA phosphodiesterase 1 inhibitors	Bioorganic chemistry
29445768	20180101	HsTRPA of the Red Imported Fire Ant, Solenopsis invicta, Functions as a Nocisensor and Uncovers the Evolutionary Plasticity of HsTRPA Channels	eNeuro
29070885	20171025	Activation of intestinal olfactory receptor stimulates glucagon-like peptide-1 secretion in enteroendocrine cells and attenuates hyperglycemia in type 2 diabetic mice	Scientific reports
28954074	20170701	Insights into the intracellular mechanisms of citronellal in Candida albicans: implications for reactive oxygen species-mediated necrosis, mitochondrial dysfunction, and DNA damage	Revista da Sociedade Brasileira de Medicina Tropical

Complexity:	132
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	154.135765193
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	154.135765193
Rotatable Bond Count:	5
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	3