Isobutyl 4-hydroxybenzoate - CAS 4247-02-3
Catalog: |
BB025140 |
Product Name: |
Isobutyl 4-hydroxybenzoate |
CAS: |
4247-02-3 |
Synonyms: |
Isobutylparaben; Isobutyl p-hydroxybenzoate; Isobutyl Paraben; 4-Hydroxybenzoic Acid 2-Methylpropyl Ester |
IUPAC Name: | 2-methylpropyl 4-hydroxybenzoate |
Description: | An antimicrobial agent used in cosmetic products. |
Molecular Weight: | 194.23 |
Molecular Formula: | C11H14O3 |
Canonical SMILES: | CC(C)COC(=O)C1=CC=C(C=C1)O |
InChI: | InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3 |
InChI Key: | XPJVKCRENWUEJH-UHFFFAOYSA-N |
Boiling Point: | 302.3 °C at 760 mmHg |
Melting Point: | 76°C |
Flash Point: | 125.4°C |
Density: | 1.105 g/cm3 |
Solubility: | Soluble in Chloroform (Slightly), Methanol (Slightly) |
Appearance: | White Solid |
Storage: | 0-6°C |
MDL: | MFCD00020167 |
LogP: | 2.20500 |
Refractive Index: | 1.524 |
GHS Hazard Statement: | H315 (36.62%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P264, P280, P302+P352, P305+P351+P338, P310, P321, P332+P313, P337+P313, and P362 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-113476647-A | Trehalose gel dressing and preparation method thereof | 20210817 |
JP-2021152083-A | Pest control method | 20210702 |
JP-2021152084-A | Pest control method | 20210702 |
JP-2021152085-A | Pest control method | 20210702 |
CN-113413379-A | Application of senkyunolide I in medicine for treating sepsis and lung injury | 20210628 |
PMID | Publication Date | Title | Journal |
31472229 | 20191101 | Comparative study of the effect of 17 parabens on PXR-, CAR- and PPARα-mediated transcriptional activation | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association |
29945225 | 20180701 | Metabolites of n-Butylparaben and iso-Butylparaben Exhibit Estrogenic Properties in MCF-7 and T47D Human Breast Cancer Cell Lines | Toxicological sciences : an official journal of the Society of Toxicology |
28927721 | 20180201 | 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 |
23567241 | 20130701 | Comparative study on transcriptional activity of 17 parabens mediated by estrogen receptor α and β and androgen receptor | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association |
22961055 | 20121101 | Calbindin-D9k as a sensitive molecular biomarker for evaluating the synergistic impact of estrogenic chemicals on GH3 rat pituitary cells | International journal of molecular medicine |
Complexity: | 181 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 194.094294304 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 194.094294304 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 46.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.4 |
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