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| CAS No.: | 18127-01-0 |
|---|---|
| Name: | BOURGEONAL |
| Molecular Structure: | |
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|
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| Formula: | C13H18O |
| Molecular Weight: | 190.285 |
| Synonyms: | Hydrocinnamaldehyde,p-tert-butyl- (6CI,8CI);Bourgeonal;p-tert-Butyldihydrocinnamaldehyde; |
| EINECS: | 242-016-2 |
| Density: | 0.938 g/cm3 |
| Boiling Point: | 265.102 °C at 760 mmHg |
| Flash Point: | 115.802 °C |
| Solubility: | 132mg/L at 20℃ |
| Appearance: | Colourless oil |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 22-43-51/53-62 |
| Safety: | 36/37-61 |
| PSA: | 17.07000 |
| LogP: | 3.11560 |
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Chemistry
Molecular Formula: C13H18O
Molar mass: 190.2814 g/mol
EINECS: 242-016-2
Density: 0.938 g/cm3
Flash Point: 115.8 °C
Index of Refraction: 1.493
Boiling Point: 265.1 °C at 760 mmHg
Vapour Pressure: 0.00934 mmHg at 25°C
Appearance: Colourless Oil
Product categories of Bourgeonal (18127-01-0): Inhibitors
Structure of Bourgeonal (18127-01-0):
XLogP3-AA: 3.3
H-Bond Donor: 0
H-Bond Acceptor: 1
Systematic Name: 3-(4-Tert-butylphenyl)propanal
SMILES: O=CCCc1ccc(cc1)C(C)(C)C
InChI: InChI=1/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3
InChIKey: FZJUFJKVIYFBSY-UHFFFAOYAX
Std. InChI: InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3
Std. InChIKey: FZJUFJKVIYFBSY-UHFFFAOYSA-N
Uses
Bourgeonal (18127-01-0) is a potent agonist at hOR17-4 (a human testicular olfactory receptor) and acts as a strong chemoattractant in sperm behavioral assays, and is an aromatic aldehyde used in perfumery.The bourgeonal-hOR17-4 signaling pathway potentially governs chemical communication between sperm and egg.
Toxicity Data With Reference
| 1. | orl-rat LD50:2700 mg/kg | FCTOD7 Food and Chemical Toxicology. 26 (1988),287. | ||
| 2. | skn-rbt LDLo:5 g/kg | FCTOD7 Food and Chemical Toxicology. 26 (1988),287. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.
Specification
Bourgeonal (18127-01-0) also can be called 3-[4-(2-Methyl-2-propanyl)phenyl]propanal ; 3-(4-Tert-butylphenyl)propanal ; 4-(1,1-Dimethylethyl)benzenepropanal ; Benzenepropanal, 4-(1,1-dimethylethyl)- and 3-[4-(2-m�thylpropan-2-yl)ph�nyl]propanal .It is a pale yellow liquid at room temperature.It has a fragrance reminiscent of Lily of the Valley, otherwise described as floral, watery, green and aldehydic. Bourgeonal is suspected to be involved in helping sperm locate the ovum.