3-(4-tert-butylphenyl)-2-methylpropanal

• ChemBase ID: 128066
• Molecular Formular: C14H20O
• Molecular Mass: 204.308
• Monoisotopic Mass: 204.15141526
• SMILES: CC(Cc1ccc(cc1)C(C)(C)C)C=O
• Canonical SMILES: O=CC(Cc1ccc(cc1)C(C)(C)C)C
• 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
• InChIKey: SDQFDHOLCGWZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)-2-methylpropanal
• IUPAC Traditional name: lilial
• Synonyms: 2-(4-tert-Butylbenzyl)propionaldehyde; Butylphenyl methylpropional; 4-tert-Butyl-α-methyl-benzenepropanal; 4-tert-Butyl-α-methyl-hydrocinnamaldehyde; 3-(4-tert-butylphenyl)-2-methylpropanal; Lilial; 3-(4-(tert-Butyl)phenyl)-2-Methylpropanal; α-甲基对叔丁基苯丙醛; 铃兰醛; 2-(4-叔丁基苄基)丙醛

Database IDs

• CAS Number: 80-54-6
• EC Number: 201-289-8
• MDL Number: MFCD00047655
• PubChem SID: 24890134; 162222382
• PubChem CID: 1549660; 228987
• Chemspider ID: 1266494
• Wikipedia Title: Lilial

CALCULATED PROPERTIES

• Acid pKa: 18.03826
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9849892
• LogD (pH = 7.4): 3.9849892
• Log P: 3.9849892
• Molar Refractivity: 64.2816 cm^3
• Polarizability: 25.088829 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 118 °C; 244.4 °F
• Density: 0.946 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.505
• Hydrophobicity(logP): 4.228

Safety Information

• RTECS: MW4895000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-38-51/53
• Safety Statements: 60
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Admin Routes: Topical

Product Information

• Purity: ≥90.0% (GC); 95%; 97%
• Grade: analytical standard
• Feature: standard type calibration
• Empirical Formula (Hill Notation): C14H20O