7380-40-7
BERGAMOTTIN
Name
BERGAMOTTIN
Formula
C21 H22 O4
MolWeight
338.401
1Identification
【Name】
BERGAMOTTIN
【CAS】
【MDL】
MFCD00017409
【English Synonyms】
【Formula】
C21 H22 O4
【MolWeight】
338.401
【Inchi】
InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
【InChIKey】
InChIKey=DBMJZOMNXBSRED-OQLLNIDSSA-N
【SMILES】
CC(=CCC/C(=C/COc1c2ccc(=O)oc2cc3c1cco3)/C)C
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:4
XLogP3:6.0
Bulk/Fine:FB
3Material Safety Data Sheet(MSDS)
【WGK Germany】
3
4CML File
BERGAMOTTIN.cml
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