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3-(4-tert-Butylphenyl)propanal

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Name

3-(4-tert-Butylphenyl)propanal

EINECS 242-016-2
CAS No. 18127-01-0 Density 0.938 g/cm3
PSA 17.07000 LogP 3.11560
Solubility 132mg/L at 20℃ Melting Point N/A
Formula C13H18O Boiling Point 265.102 °C at 760 mmHg
Molecular Weight 190.285 Flash Point 115.802 °C
Transport Information N/A Appearance Colourless oil
Safety 36/37-61 Risk Codes 22-43-51/53-62
Molecular Structure Molecular Structure of 18127-01-0 (BOURGEONAL) Hazard Symbols IrritantXi
Synonyms

Hydrocinnamaldehyde,p-tert-butyl- (6CI,8CI);Bourgeonal;p-tert-Butyldihydrocinnamaldehyde;

Article Data 26

3-(4-tert-Butylphenyl)propanal Chemical Properties

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

3-(4-tert-Butylphenyl)propanal 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.

3-(4-tert-Butylphenyl)propanal 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.

3-(4-tert-Butylphenyl)propanal Consensus Reports

Reported in EPA TSCA Inventory.

3-(4-tert-Butylphenyl)propanal Safety Profile

Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.

3-(4-tert-Butylphenyl)propanal 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.

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