hexyl 2-hydroxybenzoate

• ChemBase ID: 112505
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: CCCCCCOC(=O)c1ccccc1O
• Canonical SMILES: CCCCCCOC(=O)c1ccccc1O
• InChI: InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3
• InChIKey: DUKPKQFHJQGTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl 2-hydroxybenzoate
• IUPAC Traditional name: hexyl 2-hydroxybenzoate
• Synonyms: n-HEXYL SALICYLATE; Hexyl 2-hydroxybenzoate; Hexyl salicylate; 邻羟基苯甲酸己酯; 水杨酸己酯

Database IDs

• CAS Number: 6259-76-3
• EC Number: 228-408-6
• MDL Number: MFCD00036487
• Beilstein Number: 2453103
• PubChem SID: 24902086; 24888192; 162097692
• PubChem CID: 22629
• Flavis Number: 9.581

CALCULATED PROPERTIES

• Acid pKa: 9.719647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5361676
• LogD (pH = 7.4): 4.5341344
• Log P: 4.536194
• Molar Refractivity: 63.1398 cm^3
• Polarizability: 24.559368 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 290 °C(lit.)
• Flash Point: 122 °C; 251.6 °F
• Density: 1.04 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.505; n20/D 1.505(lit.)

Safety Information

• RTECS: DH2207000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: >98%; ≥99.0% (GC)
• Acid Value: ≤5
• Empirical Formula (Hill Notation): C13H18O3

DETAILS

Sigma Aldrich - W520306

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

Sigma Aldrich - 84280

Packaging
250 mL in glass bottle