2-methylpropyl 2-hydroxybenzoate

• ChemBase ID: 107940
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CC(C)COC(=O)c1c(O)cccc1
• Canonical SMILES: CC(COC(=O)c1ccccc1O)C
• InChI: InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3
• InChIKey: PTXDBYSCVQQBNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-hydroxybenzoate
• IUPAC Traditional name: 2-methylpropyl 2-hydroxybenzoate
• Synonyms: ISOBUTYL SALICYLATE; Isobutyl salicylate; 水杨酸异丁酯

Database IDs

• CAS Number: 87-19-4
• EC Number: 201-729-9
• MDL Number: MFCD00020035
• PubChem SID: 162089121; 24900924
• PubChem CID: 6873
• FEMA ID: 2213
• Council of Europe Number: 434
• Flavis Number: 9.75

CALCULATED PROPERTIES

• Acid pKa: 9.719441
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5674345
• LogD (pH = 7.4): 3.5654004
• Log P: 3.5674605
• Molar Refractivity: 53.8084 cm^3
• Polarizability: 20.879866 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 267 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.064 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.509(lit.)

Safety Information

• RTECS: VO4320000
• European Hazard Symbols: Highly toxic (T+); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22-27
• Safety Statements: 36; S:28-29-36/37/39-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C11H14O3

DETAILS

Sigma Aldrich - W221309

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum