2-ethylhexyl 4-(dimethylamino)benzoate
Product Information
Molecular Formula
C17H27NO2
Molecular Weight
277.4
Description
Padimate O is an organic compound related to the water-soluble compound PABA (4-aminobenzoic acid) that is used as an ingredient in some sunscreens. This yellowish water-insoluble oily liquid is an ester formed by the condensation of 2-ethylhexanol with dimethylaminobenzoic acid. Other names for padimate O include 2-ethylhexyl 4-dimethylaminobenzoate, Escalol 507, octyldimethyl PABA, and OD-PABA.
Synonyms
2-ethylhexyl4-(dimethylamino)benzoate; 2-Ethylhexyl4-(dimethylamino)benzoate; 21245-02-3; PadimateO; 2-ETHYLHEXYL4-DIMETHYLAMINOBENZOATE; Escalol507
IUPAC Name
2-ethylhexyl 4-(dimethylamino)benzoate
SMILES
CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C
InChI
InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3
InChI Key
WYWZRNAHINYAEF-UHFFFAOYSA-N
Boiling Point
325°C
Flash Point
235.4 °F
Purity
95%
Density
0.995
Solubility
Insoluble
Appearance
Clear to slightly yellow liquid
Application
This product is suitable for scientific research.
Storage
2-8°C
Refractive Index
n20/D 1.542 (lit.)
Stability
Stable under recommended storage conditions.
LogP
4.12580
Vapor Pressure
1.25E-07mmHg at 25°C
Henry's Law Constant
4.0X10-6 atm-cu m/mole at 25 °C (est)
Dissociation Constants
pKa = 2.9 for N+ (est)
Safety Information
Precautionary Statement
P501 P210 P264 P280 P302 + P352 P370 + P378 P337 + P313 P305 + P351 + P338 P362+P364 P332 + P313 P403 + P235
Computed Properties
XLogP3
5
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
9
Exact Mass
277.204179104 g/mol
Monoisotopic Mass
277.204179104 g/mol
Topological Polar Surface Area
29.5Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
270
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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 |
|---|---|---|
| JP-2022036981-A | Cosmetic blend | 2021-11-19 |
| JP-2022017318-A | Cosmetic base material containing crimped fibers | 2021-10-14 |
| CN-113662866-A | Preparation method of moisturizing sunscreen liquid | 2021-08-21 |
| CN-113749958-A | Sunscreen emulsion composition | 2021-08-21 |
| CN-113546001-A | Bletilla striata polysaccharide skin-brightening sunscreen lotion and preparation method thereof | 2021-08-18 |
| KR-102342695-B1 | Cosmetic composition for skin soothing | 2021-07-14 |
| KR-102315376-B1 | Silicone-based composition and cured product thereof | 2021-03-16 |
| CN-112168742-A | Nail polish gel meeting European Union personal use standard | 2020-10-21 |
| CN-113456535-A | Nail polish gel meeting European Union personal use standard | 2020-10-21 |
| JP-2021009409-A | Photosensitive coloring compositions and color filters | 2020-10-16 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 32889307 | 2020-12-15 | Unveiling complex responses at the molecular level: Transcriptional alterations by mixtures of bisphenol A, octocrylene, and 2'-ethylhexyl 4- (dimethylamino)benzoate on Chironomus riparius | Ecotoxicology and environmental safety |
| 28927721 | 2018-02-01 | Agonistic effects of diverse xenobiotics on the constitutive androstane receptor as detected in a recombinant yeast-cell assay | Toxicology in vitro : an international journal published in association with BIBRA |
| 22612478 | 2012-06-01 | Sunscreens: are they beneficial for health? An overview of endocrine disrupting properties of UV-filters | International journal of andrology |
| 21481400 | 2011-05-20 | Targeting metabolomics analysis of the sunscreen agent 2-ethylhexyl 4-(N,N-dimethylamino)benzoate in human urine by automated on-line solid-phase extraction-liquid chromatography-tandem mass spectrometry with liquid chromatography-time-of-flight/mass spectrometry confirmation | Journal of chromatography. A |
| 21847975 | 2011-05-01 | [Determination of photoinitiators in printing inks used in food contact materials] | Se pu = Chinese journal of chromatography |
| 20652544 | 2010-09-01 | Dispersive liquid-liquid microextraction followed by gas chromatography-mass spectrometry for the rapid and sensitive determination of UV filters in environmental water samples | Analytical and bioanalytical chemistry |
| 20060453 | 2010-03-30 | In vitro permeation and in vivo whitening effect of topical hesperetin microemulsion delivery system | International journal of pharmaceutics |
| 19768642 | 2009-11-01 | Photostability and phytotoxicity of selected sunscreen agents and their degradation mixtures in water | Analytical and bioanalytical chemistry |
| 19347661 | 2009-06-01 | Determination of 2-ethylhexyl 4-(dimethylamino) benzoate using membrane-assisted liquid-liquid extraction and gas chromatography-mass spectrometric detection | Analytical and bioanalytical chemistry |
| 18486139 | 2008-06-20 | Determination of ink photoinitiators in packaged beverages by gas chromatography-mass spectrometry and liquid chromatography-mass spectrometry | Journal of chromatography. A |
