2-ethylhexyl 2-hydroxybenzoate

• ChemBase ID: 128706
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: CCCCC(CC)COC(=O)c1ccccc1O
• Canonical SMILES: CCCCC(COC(=O)c1ccccc1O)CC
• InChI: InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3
• InChIKey: FMRHJJZUHUTGKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl 2-hydroxybenzoate
• IUPAC Traditional name: octisalate
• Synonyms: 2-Ethylhexyl 2-hydroxybenzoate; Octyl salicylate; 2-Ethylhexyl salicylate; 2-ethylhexyl salicylate; octisalate; benzoic acid, 2-hydroxy-, 2-ethylhexyl ester; ethyl hexyl salicylate; salicylic acid, 2-ethylhexyl ester; 2-ethylhexyl ester benzoic acid, 2-hydroxy-; 2-ethylhexyl ester salicylic acid; 2-hydroxy- 2-ethylhexyl ester benzoic acid; benzoic acid, 2-hydroxy, 2-ethylhexyl ester;; Octyl salicylate; Octisalate; 柳酸辛酯; 水杨酸辛酯; 水杨酸-2-乙基己基酯; 水杨酸-2-乙基己基酯; 水杨酸辛酯

Database IDs

• CAS Number: 118-60-5
• EC Number: 204-263-4
• MDL Number: MFCD00053300
• Beilstein Number: 2730664
• PubChem SID: 24867367; 24902073; 162223012
• PubChem CID: 62624; 8364
• CHEMBL: 117388
• Chemspider ID: 56380
• Unique Ingredient Identifier: 4X49Y0596W
• Wikipedia Title: Octyl_salicylate

CALCULATED PROPERTIES

• Acid pKa: 9.719426
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3457093
• LogD (pH = 7.4): 5.343675
• Log P: 5.345735
• Molar Refractivity: 72.2124 cm^3
• Polarizability: 28.2423 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: <25 °C
• Boiling Point: 189 °C; 189-190 °C/21 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.014 g/cm^3; 1.014 g/mL at 25 °C(lit.)
• Refractive Index: n/D 1.501-1.503; n20/D 1.502(lit.)

Safety Information

• RTECS: VO3150000
• German water hazard class: nwg
• NFPA704:
  

  1

  1
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (HPLC); ≥99%; 95+%; 99%
• Grade: analytical standard; Halal; Kosher
• Shelf Life: (limited shelf life, expiry date on the label)
• Pharmacopeia Traceability: traceable to USP 1477943
• Linear Formula: (HO)C6H4CO2CH2CH(C2H5)(CH2)3CH3

DETAILS

Sigma Aldrich - W514500

Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in poly drum

Sigma Aldrich - 437379

Packaging
100 mL in poly bottle