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4-tert-Octylphenol-[13C6]

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General Information
Catalog: BLP-010632
CAS: 1173020-24-0
Molecular Formula: C8[13C]6H22O
Molecular Weight: 212.28

Chemical Structure

Description	4-tert-Octylphenol-[13C6] is the labelled analogue of 4-tert-Octylphenol, which is a common environmental pollutant showing weak estrogenic effect. It has been shown to cause damage to the male reproductive system in vertebrates.
Synonyms	4-tert-Octylphenol-13C6; 4-(1,1,3,3-Tetramethylbutyl)phenol-13C6; 4-(2,4,4-Trimethylpentan-2-yl)phenol-13C6; NSC 5427-13C6; NSC 7248-13C6; 4-tert-OP-13C6
IUPAC Name	4-(2,4,4-trimethylpentan-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol
Related CAS	140-66-9 (unlabelled)
Isomeric SMILES	CC(C)(C)CC(C)(C)[13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)O
Canonical SMILES	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O
InChI	InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3/i6+1,7+1,8+1,9+1,11+1,12+1
InChI Key	ISAVYTVYFVQUDY-UJYFPCGESA-N
Melting Point	68-70°C
Purity	≥98%; ≥99% atom 13C
Solubility	Slightly soluble in Chloroform, Methanol
Appearance	White to Off-white Solid
Storage	Store at 2-8°C