1.0
2010-04-08 22:05:41 UTC
2015-07-20 21:51:49 UTC
FDB003192
4,5-Dimethyl-delta-valerolactone
Minty flavouring agent [CCD]
4-Methyl-5-hexanolide
4,5-Dimethyl-delta-valerolactone
g,d-Dimethyl-d-valerolactone
C7H12O2
128.169
128.083729628
5,6-dimethyloxan-2-one
5,6-dimethyloxan-2-one
10413-18-0
CC1CCC(=O)OC1C
InChI=1S/C7H12O2/c1-5-3-4-7(8)9-6(5)2/h5-6H,3-4H2,1-2H3
HAXARIVGMMVELD-UHFFFAOYSA-N
belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
Delta valerolactones
Organic compounds
Organoheterocyclic compounds
Lactones
Delta valerolactones
Aliphatic heteromonocyclic compounds
Carbonyl compounds
Carboxylic acid esters
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Oxacyclic compounds
Oxanes
Aliphatic heteromonocyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Delta valerolactone
Delta_valerolactone
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Oxacycle
Oxane
logp
1.61
logs
-1.25
solubility
7.19e+00 g/l
logp
1.38
pka_strongest_basic
-7
iupac
5,6-dimethyloxan-2-one
average_mass
128.169
mono_mass
128.083729628
smiles
CC1CCC(=O)OC1C
formula
C7H12O2
inchi
InChI=1S/C7H12O2/c1-5-3-4-7(8)9-6(5)2/h5-6H,3-4H2,1-2H3
inchikey
HAXARIVGMMVELD-UHFFFAOYSA-N
polar_surface_area
26.3
refractivity
33.8
polarizability
14.02
rotatable_bond_count
0
acceptor_count
1
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::CMs
15356
Specdb::CMs
153543
Specdb::NmrOneD
162649
Specdb::NmrOneD
162650
Specdb::NmrOneD
162651
Specdb::NmrOneD
162652
Specdb::NmrOneD
162653
Specdb::NmrOneD
162654
Specdb::NmrOneD
162655
Specdb::NmrOneD
162656
Specdb::NmrOneD
162657
Specdb::NmrOneD
162658
Specdb::NmrOneD
162659
Specdb::NmrOneD
162660
Specdb::NmrOneD
162661
Specdb::NmrOneD
162662
Specdb::NmrOneD
162663
Specdb::NmrOneD
162664
Specdb::NmrOneD
162665
Specdb::NmrOneD
162666
Specdb::NmrOneD
162667
Specdb::NmrOneD
162668
Specdb::MsMs
47817
Specdb::MsMs
47818
Specdb::MsMs
47819
Specdb::MsMs
153555
Specdb::MsMs
153556
Specdb::MsMs
153557
Specdb::MsMs
2418729
Specdb::MsMs
2418730
Specdb::MsMs
2418731
Specdb::MsMs
2543927
Specdb::MsMs
2543928
Specdb::MsMs
2543929
fruity
minty