Lilial - CAS 80-54-6
Catalog: |
BB036520 |
Product Name: |
Lilial |
CAS: |
80-54-6 |
Synonyms: |
lily aldehyde; 3-(4-tert-Butylphenyl)isobutyraldehyde; 2-(4-tert-Butylbenzyl)propionaldehyde; Butylphenyl methylpropional |
IUPAC Name: | 3-(4-tert-butylphenyl)-2-methylpropanal |
Description: | Lilial is a synthetic Lily of the Valley (flower) fragrance that is commonly used in bodycare cosmetics. |
Molecular Weight: | 204.31 |
Molecular Formula: | C14H20O |
Canonical SMILES: | CC(CC1=CC=C(C=C1)C(C)(C)C)C=O |
InChI: | InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3 |
InChI Key: | SDQFDHOLCGWZPU-UHFFFAOYSA-N |
Boiling Point: | 279 °C |
Flash Point: | 108°C |
Density: | 0.946 g/cm3 |
Appearance: | Clear to slightly yellow liquid |
Storage: | 2-8°C |
MDL: | MFCD00047655 |
LogP: | 3.36160 |
Refractive Index: | 1.505 |
GHS Hazard Statement: | H302 (98.91%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P201, P202, P261, P264, P270, P272, P273, P280, P281, P301+P312, P302+P352, P308+P313, P321, P330, P332+P313, P333+P313, P362, P363, P391, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113372204-A | Method for preparing aromatic aldehyde | 20210624 |
CN-113512467-A | Citrus-ginger fragrance air freshener and preparation method thereof | 20210511 |
CN-113149847-A | Preparation method of aryl tertiary amine compound | 20210422 |
CN-113265299-A | Watermelon essence and electronic atomized liquid containing same | 20210421 |
CN-113072529-A | Synthesis method of bio-based BPA derivative | 20210318 |
PMID | Publication Date | Title | Journal |
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 |
26795242 | 20160401 | 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 |
21138445 | 20110501 | Preservatives and fragrances in selected consumer-available cosmetics and detergents | Contact dermatitis |
21209212 | 20110105 | Phosphoinositide 3-kinase-dependent antagonism in mammalian olfactory receptor neurons | The Journal of neuroscience : the official journal of the Society for Neuroscience |
20820786 | 20110101 | Olfactory sensitivity for sperm-attractant aromatic aldehydes: a comparative study in human subjects and spider monkeys | Journal of comparative physiology. A, Neuroethology, sensory, neural, and behavioral physiology |
Complexity: | 194 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 204.151415257 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 204.151415257 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 17.1 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.9 |
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