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122-40-7 | Heptanal, 2-(phenylmethylene)-
CAS No: 122-40-7 Catalog No: AG0016JD MDL No:MFCD00006988
Product Description
Catalog Number:
AG0016JD
Chemical Name:
Heptanal, 2-(phenylmethylene)-
CAS Number:
122-40-7
Molecular Formula:
C14H18O
Molecular Weight:
202.2921
MDL Number:
MFCD00006988
IUPAC Name:
2-benzylideneheptanal
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
SMILES:
CCCCCC(=Cc1ccccc1)C=O
FEMA Number:
2061
Properties
Complexity:
199
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
202.136g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
202.297g/mol
Monoisotopic Mass:
202.136g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.2
Literature
| Title | Journal |
|---|---|
| SENS-IS, a 3D reconstituted epidermis based model for quantifying chemical sensitization potency: Reproducibility and predictivity results from an inter-laboratory study. | Toxicology in vitro : an international journal published in association with BIBRA 20160401 |
| 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 20100416 |
| Allergic and photoallergic contact dermatitis from ketoprofen: evaluation of cross-reactivities by a combination of photopatch testing and computerized conformational analysis. | Current pharmaceutical design 20080101 |
| Sensitization to 26 fragrances to be labelled according to current European regulation. Results of the IVDK and review of the literature. | Contact dermatitis 20070701 |
| Protein binding and metabolism influence the relative skin sensitization potential of cinnamic compounds. | Chemical research in toxicology 20040301 |
| Fragrance contact dermatitis: a worldwide multicenter investigation (Part II). | Contact dermatitis 20010601 |
| Characterization of T cell responses to fragrances. | Toxicology and applied pharmacology 20010501 |
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