α-Hexylcinnamaldehyde - CAS 101-86-0
Catalog: |
BB000674 |
Product Name: |
α-Hexylcinnamaldehyde |
CAS: |
101-86-0 |
Synonyms: |
(2Z)-2-benzylideneoctanal |
IUPAC Name: | (2E)-2-benzylideneoctanal |
Description: | α-Hexylcinnamaldehyde (CAS# 101-86-0) is found in cosmetics and has been found to be a skin sensitizer. It is a jasmine-scented fragrance ingredient used in Unilever products. |
Molecular Weight: | 216.32 |
Molecular Formula: | C15H20O |
Canonical SMILES: | CCCCCCC(=CC1=CC=CC=C1)C=O |
InChI: | InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12- |
InChI Key: | GUUHFMWKWLOQMM-QINSGFPZSA-N |
Boiling Point: | 174-176 °C (15 mmHg) |
Melting Point: | 4 °C |
Flash Point: | 113°C |
Purity: | > 90.0 % (GC) |
Density: | 0.95 g/cm3 |
Appearance: | Dry powder, Liquid, Other solid |
Storage: | Inert atmosphere, Store in freezer, under -20 °C |
MDL: | MFCD00006989 |
LogP: | 4.23930 |
Refractive Index: | 1.55 |
GHS Hazard Statement: | H317 (99.71%): 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 |
CN-113462471-A | Plastic particle flavoring essence and preparation method thereof | 20210705 |
JP-2021152083-A | Pest control method | 20210702 |
JP-2021152084-A | Pest control method | 20210702 |
JP-2021152085-A | Pest control method | 20210702 |
JP-2021138753-A | Pest control method for harmful arthropods using heterocyclic compounds | 20210610 |
PMID | Publication Date | Title | Journal |
31958493 | 20200401 | Mechanistic understanding of dendritic cell activation in skin sensitization: additional evidences to support potency classification | Toxicology letters |
31734321 | 20200101 | CXCL14 downregulation in human keratinocytes is a potential biomarker for a novel in vitro skin sensitization test | Toxicology and applied pharmacology |
30561685 | 20190401 | Screening the ToxCast Phase 1, Phase 2, and e1k Chemical Libraries for Inhibitors of Iodothyronine Deiodinases | Toxicological sciences : an official journal of the Society of Toxicology |
28826779 | 20171005 | Gene expression profiles in auricle skin as a possible additional endpoint for determination of sensitizers: A multi-endpoint evaluation of the local lymph node assay | Toxicology letters |
27965148 | 20170401 | An in vitro skin sensitization assay termed EpiSensA for broad sets of chemicals including lipophilic chemicals and pre/pro-haptens | Toxicology in vitro : an international journal published in association with BIBRA |
Complexity: | 212 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 216.151415257 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 216.151415257 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 17.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.8 |
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