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
Canonical 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
325ºC
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
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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