Geometry & MOs

Info

ID:	81003
PubChem CID:	49854243
Reduced:	O12C31H42 (1)
Stoich.:	A12B31C42 (1)
Weight, g/mol:	270.25588
ΔH_f, kcal/mol:	-499.06
Dipole, Da:	3.35
IP(EA), eV:	-9.52(0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-methyloctyl octanoate

Drug info:

PubChemData

Smile

CC[C@](C)(C(=O)OC1[C@@H](C[C@@H]2[C@@](C(=C[C@@H](C2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)O)OC(=O)C

DOS

IR

Vibrations