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75931-61-2

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Basic Information
CAS No.: 75931-61-2
Name: 2-sec-pentylanthraquinone
Molecular Structure:
Molecular Structure of 75931-61-2 (2-sec-pentylanthraquinone)
Formula: C19H18O2
Molecular Weight: 278.35
Synonyms: Anthraquinone,2-sec-pentyl- (7CI);2-sec-Amylanthraquinone;2-sec-Pentylanthraquinone;2-Pentan-2-ylanthracene-9,10-dione;2-sec-Pentyl-9,10-anthracenedione;
EINECS: 278-346-9
PSA: 34.14000
LogP: 4.36560
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Specification

The 9,10-Anthracenedione,2-sec-pentyl- (9CI), with the CAS registry number 75931-61-2, is also known as 2-sec-Pentylanthraquinone. This chemical's molecular formula is C19H18O2 and molecular weight is 278.35. What's more, its IUPAC name is 2-Pentan-2-ylanthracene-9,10-dione and its EINECS number is 278-346-9.

Physical properties of 9,10-Anthracenedione,2-sec-pentyl- (9CI) are: (1)XLogP3: 5.8; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 2; (4)Rotatable Bond Count: 3; (5)Tautomer Count: 37; (6)Exact Mass: 278.13068; (7)MonoIsotopic Mass: 278.13068; (8)Topological Polar Surface Area: 34.1; (9)Heavy Atom Count: 21; (10)Formal Charge: 0; (11)Complexity: 414; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 0; (14)Undefined Atom StereoCenter Count: 1; (15)Defined Bond StereoCenter Count: 0; (16)Undefined Bond StereoCenter Count: 0; (17)Covalently-Bonded Unit Count: 1; (18)Feature 3D Acceptor Count: 2; (19)Feature 3D Hydrophobe Count: 2; (20)Feature 3D Ring Count: 3; (21)Effective Rotor Count: 3; (22)Conformer Sampling RMSD: 0.6; (23)CID Conformer Count: 18.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC(C)C1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O
(2)InChI: InChI=1S/C19H18O2/c1-3-6-12(2)13-9-10-16-17(11-13)19(21)15-8-5-4-7-14(15)18(16)20/h4-5,7-12H,3,6H2,1-2H3
(3)InChIKey: IFHQWLHVCATXGU-UHFFFAOYSA-N