3-Isopropyl-6-methylbenzene-1,2-diol - CAS 490-06-2
Catalog: |
BB060531 |
Product Name: |
3-Isopropyl-6-methylbenzene-1,2-diol |
CAS: |
490-06-2 |
Synonyms: |
p-Cymene-2,3-diol (7CI,8CI); 3-Methyl-6-(1-methylethyl)-1,2-benzenediol; 2,3-Dihydroxy-1-isopropyl-4-methylbenzene; 2,3-Dihydroxy-4-isopropyl-1-methylbenzene; 2,3-Dihydroxy-p-cymene; 3-Isopropyl-6-methyl-1,2-benzenediol; 3-Isopropyl-6-methylpyrocatechol; 3-Methyl-6-(propan-2-yl)benzene-1,2-diol; Cymopyrocatechol; NSC 40567 ; Thanol |
IUPAC Name: | 3-methyl-6-propan-2-ylbenzene-1,2-diol |
Description: | 3-Isopropyl-6-methylbenzene-1,2-diol is an antioxidant used in food. |
Molecular Weight: | 166.22 |
Molecular Formula: | C10H14O2 |
Canonical SMILES: | CC1=C(C(=C(C=C1)C(C)C)O)O |
InChI: | InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3 |
InChI Key: | LYUBXLHGANLIMX-UHFFFAOYSA-N |
References: | Withers, P., et al. PCT Int. Appl., (2017). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P313, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
21620603 | 20110825 | Identification of thymol phase I metabolites in human urine by headspace sorptive extraction combined with thermal desorption and gas chromatography mass spectrometry | Journal of pharmaceutical and biomedical analysis |
12562077 | 20021101 | New diacylated 2-hydroxythymol derivatives from Melampodium divaricatum | Zeitschrift fur Naturforschung. C, Journal of biosciences |
Complexity: | 145 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 166.099379685 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 166.099379685 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 40.5Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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