methyl 2-(4-tert-butylphenyl)acetate

• ChemBase ID: 150122
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: CC(C)(C)c1ccc(cc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3
• InChIKey: HXVTYMWVMVKVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-tert-butylphenyl)acetate
• IUPAC Traditional name: methyl 2-(4-tert-butylphenyl)acetate
• Synonyms: Methyl 2-(4-(tert-butyl)phenyl)acetate; Methyl p-tert-butylphenylacetate; 4-tert-Butylphenylacetic acid methyl ester; Methyl 4-tert-butylphenylacetate; 4-tert-Butylphenylacetic acid Methyl ester; 对叔丁基苯乙酸甲酯; 4-叔丁基苯乙酸甲酯

Database IDs

• CAS Number: 3549-23-3
• EC Number: 222-602-4
• MDL Number: MFCD00051913
• Beilstein Number: 2502880
• PubChem SID: 162244284; 24901255
• PubChem CID: 605629
• FEMA ID: 2690
• Council of Europe Number: 577
• Flavis Number: 9.758

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3019445
• LogD (pH = 7.4): 3.3019445
• Log P: 3.3019445
• Molar Refractivity: 60.8006 cm^3
• Polarizability: 23.905254 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106 °C/2 mmHg(lit.); 149-151°C/30mm
• Flash Point: >100°C(212°F); >113 °C; >235.4 °F
• Density: 0.994; 0.999 g/mL at 25 °C(lit.)
• Refractive Index: 1.4995; n20/D 1.501(lit.)
• Organoleptic: creamy; hyacinth; jasmine; green; rose

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; 97%
• Grade: FG; Halal; Kosher
• Linear Formula: (CH3)3CC6H4CH2CO2CH3

DETAILS

Sigma Aldrich - W269018

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle