butyl 2-hydroxybenzoate

• ChemBase ID: 153058
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CCCCOC(=O)c1ccccc1O
• Canonical SMILES: CCCCOC(=O)c1ccccc1O
• InChI: InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7,12H,2-3,8H2,1H3
• InChIKey: YFDUWSBGVPBWKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-hydroxybenzoate
• IUPAC Traditional name: butyl 2-hydroxybenzoate
• Synonyms: Butyl salicylate; Butyl 2-hydroxybenzoate; 水杨酸丁酯

Database IDs

• CAS Number: 2052-14-4
• EC Number: 218-142-9
• MDL Number: MFCD00020038
• PubChem SID: 24901831; 162247198
• PubChem CID: 16330
• FEMA ID: 3650
• Flavis Number: 9.763

CALCULATED PROPERTIES

• Acid pKa: 9.719647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6470306
• LogD (pH = 7.4): 3.6449971
• Log P: 3.6470566
• Molar Refractivity: 53.9378 cm^3
• Polarizability: 20.879868 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 268 °C(lit.)
• Density: 1.08 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5120(lit.)

Safety Information

• RTECS: VO2000000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99%; 97%
• Empirical Formula (Hill Notation): C11H14O3

DETAILS

Sigma Aldrich - W365009

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