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1487-99-6 | Oxepin, 2,7-dimethyl-
CAS No: 1487-99-6 Catalog No: AG001L4N MDL No:MFCD00075200
Product Description
Catalog Number:
AG001L4N
Chemical Name:
Oxepin, 2,7-dimethyl-
CAS Number:
1487-99-6
Molecular Formula:
C8H10O
Molecular Weight:
122.1644
MDL Number:
MFCD00075200
IUPAC Name:
2,7-dimethyloxepine
InChI:
InChI=1S/C8H10O/c1-7-5-3-4-6-8(2)9-7/h3-6H,1-2H3
InChI Key:
SFVUIUUSVAMYPP-UHFFFAOYSA-N
SMILES:
CC1=CC=CC=C(O1)C
Properties
Complexity:
165
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
122.073g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
122.167g/mol
Monoisotopic Mass:
122.073g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
9.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Dearomatisation of o-xylene by P450BM3 (CYP102A1). | Chemistry (Weinheim an der Bergstrasse, Germany) 20110606 |
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