1.0
2010-04-08 22:07:59 UTC
2015-07-20 22:20:01 UTC
FDB008235
4-Pentenoic acid
Flavouring ingredient
3-Butene-1-carboxylic acid
3-Vinylpropionate
3-Vinylpropionic acid
4-Penten-1-Oate
4-Penten-1-Oic acid
4-Pentenate
4-Pentenic acid
4-Pentenoate
4-Pentensaeure
Allyl acetate
Allyl acetic acid
Allylacetate
Allylacetic acid
Allylessigsaeure
delta(4)-Pentenoate
Delta(4)-Pentenoic acid
delta4-Pentenoic acid
FEMA 2843
Pent-4-enoic acid
δ(4)-pentenoate
δ(4)-pentenoic acid
C5H8O2
100.1158
100.0524295
pent-4-enoic acid
4-pentenoic acid
591-80-0
OC(=O)CCC=C
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)
HVAMZGADVCBITI-UHFFFAOYSA-N
belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
Straight chain fatty acids
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Aliphatic acyclic compounds
Carbonyl compounds
Carboxylic acids
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Unsaturated fatty acids
Aliphatic acyclic compound
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Straight chain fatty acid
Unsaturated fatty acid
Unsaturated fatty acids
pentenoic acid
Liquid
logp
0.87
logs
-0.20
solubility
6.34e+01 g/l
melting_point
Mp -22.5°
logp
1.06
pka_strongest_acidic
4.89
iupac
pent-4-enoic acid
average_mass
100.1158
mono_mass
100.0524295
smiles
OC(=O)CCC=C
formula
C5H8O2
inchi
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)
inchikey
HVAMZGADVCBITI-UHFFFAOYSA-N
polar_surface_area
37.3
refractivity
26.52
polarizability
10.34
rotatable_bond_count
3
acceptor_count
2
donor_count
1
physiological_charge
-1
formal_charge
0
Specdb::CMs
19779
Specdb::CMs
42545
Specdb::CMs
167449
Specdb::MsIr
4709
Specdb::MsIr
4710
Specdb::MsIr
4711
Specdb::NmrOneD
111438
Specdb::NmrOneD
111439
Specdb::NmrOneD
111440
Specdb::NmrOneD
111441
Specdb::NmrOneD
111442
Specdb::NmrOneD
111443
Specdb::NmrOneD
111444
Specdb::NmrOneD
111445
Specdb::NmrOneD
111446
Specdb::NmrOneD
111447
Specdb::NmrOneD
111448
Specdb::NmrOneD
111449
Specdb::NmrOneD
111450
Specdb::NmrOneD
111451
Specdb::NmrOneD
111452
Specdb::NmrOneD
111453
Specdb::NmrOneD
111454
Specdb::NmrOneD
111455
Specdb::NmrOneD
111456
Specdb::NmrOneD
111457
Specdb::MsMs
105285
Specdb::MsMs
105286
Specdb::MsMs
105287
Specdb::MsMs
171750
Specdb::MsMs
171751
Specdb::MsMs
171752
Specdb::MsMs
2278268
Specdb::MsMs
2278269
Specdb::MsMs
2278270
Specdb::MsMs
3087481
Specdb::MsMs
3087482
Specdb::MsMs
3087483
HMDB31602
35936
#<Reference:0x0000555674944128>
#<Reference:0x00005556749470d0>
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