4-tert-butylbenzaldehyde

• ChemBase ID: 89422
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: O=Cc1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3
• InChIKey: OTXINXDGSUFPNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylbenzaldehyde
• IUPAC Traditional name: 4-tert-butylbenzaldehyde
• Synonyms: 4-tert-Butylbenzaldehyde 98%; 4-tert-Butylbenzaldehyde; 4-(tert-butyl)benzaldehyde; 4-tert-Butylbenzaldehyde; 4-叔丁基苯甲醛

Database IDs

• CAS Number: 939-97-9
• EC Number: 213-367-9
• MDL Number: MFCD00035742
• Beilstein Number: 1906461
• PubChem SID: 24863644; 162076302
• PubChem CID: 70324

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2308044
• LogD (pH = 7.4): 3.2308044
• Log P: 3.2308044
• Molar Refractivity: 51.3079 cm^3
• Polarizability: 19.529865 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-114°C; 130 °C/25 mmHg(lit.); 244-246°C
• Flash Point: 101 °C; 101°C(213°F); 213.8 °F
• Density: 0.97; 0.97 g/mL at 25 °C(lit.); 0.970
• Refractive Index: 1.5285; n20/D 1.53(lit.)

Safety Information

• Storage Warning: Air & Light Sensitive; Irritant
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3082; UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 22-43-50/53; 22-50/53
• Safety Statements: 23-36-57; 36/37-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H400-H410; H302-H334-H410
• GHS Precautionary statements: P261-P273-P342 + P311-P501; P273-P264-P301+P310-P321-P405-P501A
• 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

Product Information

• Purity: 97%
• Linear Formula: (CH3)3CC6H4CHO

DETAILS

Sigma Aldrich - 384038

Packaging
5, 25 mL in glass bottle