α-Amylcinnamaldehyde - CAS 122-40-7

Technical Data

IUPAC Name:	(2Z)-2-benzylideneheptanal
Description:	α-Amylcinnamaldehyde (CAS# 122-40-7) is a common fragrance material used in perfumes, which has been noted as being a skin sensitizer.
Molecular Weight:	202.29
Molecular Formula:	C14H18O
Canonical SMILES:	CCCCCC(=CC1=CC=CC=C1)C=O
InChI:	InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3
InChI Key:	HMKKIXGYKWDQSV-UHFFFAOYSA-N
Boiling Point:	287-290 ℃
Melting Point:	80 °C
Flash Point:	>110°C
Density:	0.97 g/cm³
Solubility:	Soluble in acetone, carbon tetrachloride
Appearance:	Visous yellow liquid
Storage:	Inert atmosphere, Store in freezer, under -20 ℃
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00006988
LogP:	3.84920
Refractive Index:	1.554-1.557
Stability:	Stable at normal temperatures and pressures.
Vapor Pressure:	0.00431 mm Hg at 25 °C (est)

GHS Hazard Statement:	H317 (99.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement:	P261, P272, P273, P280, P302+P352, P321, P333+P313, P363, P391, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
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-2021123110-A1	Semi-solid natural perfume	20191220
US-2021189304-A1	Delivery System For Dryer Balls	20191219
WO-2021122997-A1	Compounds for providing a long-lasting floral and fruity odor	20191219

PMID	Publication Date	Title	Journal
20074740	20100416	Quantitative determination of some volatile suspected allergens in cosmetic creams spread on skin by direct contact sorptive tape extraction-gas chromatography-mass spectrometry	Journal of chromatography. A
18991702	20080101	Allergic and photoallergic contact dermatitis from ketoprofen: evaluation of cross-reactivities by a combination of photopatch testing and computerized conformational analysis	Current pharmaceutical design
17577350	20070701	Sensitization to 26 fragrances to be labelled according to current European regulation. Results of the IVDK and review of the literature	Contact dermatitis
15025500	20040301	Protein binding and metabolism influence the relative skin sensitization potential of cinnamic compounds	Chemical research in toxicology
12190620	20020601	Multicentre study of fragrance allergy in Hungary. Immediate and late type reactions	Contact dermatitis

Complexity:	199
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	202.135765193
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	202.135765193
Rotatable Bond Count:	6
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	1
XLogP3:	4.2