2-Hydroxy-4-(octyloxy)benzophenone
Product Information
Molecular Formula
C21H26O3
Molecular Weight
326
Description
EHS is a salicylic ester which can be used as an UV filter in sunscreen based creams.
Synonyms
benzophenone-12,octabenzone;BP-12;(2-Hydroxy-4-(octyloxy)phenyl)(phenyl)methanone;4-n-octoxy-2-hydroxybenzophenone;UV-531
IUPAC Name
(2-hydroxy-4-octoxyphenyl)-phenylmethanone
SMILES
CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
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
InChI Key
QUAMTGJKVDWJEQ-UHFFFAOYSA-N
Boiling Point
189-190 °C/21 mmHg(lit.)
Melting Point
47-49°C
Flash Point
215.6 °F
Purity
98%
Density
1.160 g/mL (25 °C)
Solubility
In water, <0.001 mg/L at 20 °C, pH 6 /OECD Guideline 105 (Water Solubility)
Appearance
White to Orange to Green powder to crystal
Application
Used as an ultraviolet stabilizer for polyethylene and an ultraviolet sunscreen.
Refractive Index
n20/D 1.502 (lit.)
Stability
Stable under recommended storage conditions.
LogP
5.36250
Vapor Pressure
5.25E-09mmHg at 25°C
Henry's Law Constant
1.1X10-7 atm-cu m/mol at 25 °C (est)
Decomposition
Hazardous decomposition products formed under fire conditions. - Carbon oxides
Dissociation Constants
pKa = 10.16 at 25 °C (Estimated with SPARC, OH-group)
Safety Information
Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
H413:
May cause long-lasting harmful effects to aquatic life.
Causes skin irritation.
H319:
Causes serious eye irritation.
H413:
May cause long-lasting harmful effects to aquatic life.
Precautionary Statement
P264:
Wash thoroughly after handling.
P273:
Avoid release to the environment.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P332+P313:
If skin irritation occurs:
Get medical advice/attention.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.
Wash thoroughly after handling.
P273:
Avoid release to the environment.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P332+P313:
If skin irritation occurs:
Get medical advice/attention.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.
Computed Properties
XLogP3
6.8
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
10
Exact Mass
326.18819469 g/mol
Monoisotopic Mass
326.18819469 g/mol
Topological Polar Surface Area
46.5Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
349
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| CN-114146071-A | Application of paeonol and its derivatives in preventing and treating leukoplakia syndrome | 2022-02-08 |
| CN-114163967-A | Double-component pouring sealant and preparation method and application thereof | 2022-01-17 |
| CN-114058204-A | Fluorine-containing thermosensitive dye microcapsule, preparation method thereof and film | 2022-01-14 |
| CN-114058052-A | Preparation method of high-light-transmittance heat-insulation polyimide film | 2021-12-30 |
| CN-114108313-A | Anti-ultraviolet finishing agent and anti-ultraviolet functional fabric prepared from same | 2021-12-30 |
| CN-114015224-A | Transparent chemical-resistant container shell and preparation method thereof | 2021-12-26 |
| CN-114163965-A | Bi-component solvent-free polyurethane adhesive for solar backboard | 2021-12-24 |
| CN-114149652-A | Super-soft and super-tough ABS (acrylonitrile butadiene styrene) composite material and preparation method thereof | 2021-12-23 |
| CN-114163970-A | High-strength anti-aging single-component modified sealant for bonding rubber and plastic composite materials and preparation method thereof | 2021-12-23 |
| CN-114058271-A | Adhesive film with different UV absorption wave bands and preparation method thereof | 2021-12-22 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 20640407 | 2011-06-01 | Rapid identification and semi-quantitative determination of polymer additives by desorption electrospray ionization/time-of-flight mass spectrometry | Analytical and bioanalytical chemistry |
| 16497524 | 2006-11-01 | Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods | Journal of molecular graphics & modelling |
| 16780223 | 2006-06-01 | Activity related to the carcinogenicity of plastic additives in the benzophenone group | Journal of UOEH |
| 15864868 | 2005-02-01 | Feasibility study for the development of certified reference materials for specific migration testing. Part 2: estimation of diffusion parameters and comparison of experimental and predicted data | Food additives and contaminants |
| 10989984 | 2000-07-01 | Steroid hormone activity of flavonoids and related compounds | Breast cancer research and treatment |
