2-benzoyl-5-(octyloxy)phenol

• ChemBase ID: 128693
• Molecular Formular: C21H26O3
• Molecular Mass: 326.42934
• Monoisotopic Mass: 326.18819469
• SMILES: O=C(c1ccc(OCCCCCCCC)cc1O)c1ccccc1
• Canonical SMILES: CCCCCCCCOc1ccc(c(c1)O)C(=O)c1ccccc1
• InChI: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3
• InChIKey: QUAMTGJKVDWJEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-5-(octyloxy)phenol
• IUPAC Traditional name: benzophenone 12
• Synonyms: 2-Hydroxy-4-(octyloxy)benzophenone; (2-Hydroxy-4-(octyloxy)phenyl)(phenyl)methanone; Octabenzone; 2-Hydroxy-4-n-octyloxybenzophenone; Benzophenone-12, Spectra-Sorb UV 531; Octabenzone; 2-羟基-4-正辛氧基二苯甲酮; 2-羟基-4-正辛氧基二苯酮

Database IDs

• CAS Number: 1843-05-6
• EC Number: 217-421-2
• MDL Number: MFCD00027327
• Beilstein Number: 1915198
• Merck Index: 146742
• PubChem SID: 162222999; 24865843
• PubChem CID: 15797
• Chemspider ID: 15020
• KEGG ID: D00441
• MeSH Name: (2-hydroxy-4-(octyloxy)phenyl)phenylmethanone
• Unique Ingredient Identifier: 73P3618V2E
• Wikipedia Title: Octabenzone

CALCULATED PROPERTIES

• Acid pKa: 7.068695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.712057
• LogD (pH = 7.4): 6.233082
• Log P: 6.723536
• Molar Refractivity: 97.3552 cm^3
• Polarizability: 38.005993 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 46-49°C; 47-49 °C(lit.)

Safety Information

• RTECS: DJ1595000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 1
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: CH3(CH2)7OC6H3(OH)COC6H5

DETAILS

Sigma Aldrich - 413151

Packaging
100 g in glass bottle