1.0
2010-04-08 22:09:11 UTC
2015-07-20 22:33:31 UTC
FDB010546
3-Methoxybenzoic acid
Flavouring ingredient for foods. Food additive listed in the EAFUS Food Additive Database (Jan. 2001)
3-Anisic acid
3-Methoxy-benzoate
3-Methoxybenzoate
Benzoic acid, 3-methoxy-
BENZOIC ACID,3-METHOXY
FEMA 3944
M-anisic acid
m-Anisic acid, 8CI
M-methoxybenzoic acid
M-methylsalicylic acid
C8H8O3
152.1473
152.047344122
3-methoxybenzoic acid
M-methoxybenzoic acid
586-38-9
COC1=CC=CC(=C1)C(O)=O
InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
XHQZJYCNDZAGLW-UHFFFAOYSA-N
logp
1.61
logs
-1.79
solubility
2.48e+00 g/l
melting_point
Mp 110.5°
logp
1.47
pka_strongest_acidic
3.84
pka_strongest_basic
-4.8
iupac
3-methoxybenzoic acid
average_mass
152.1473
mono_mass
152.047344122
smiles
COC1=CC=CC(=C1)C(O)=O
formula
C8H8O3
inchi
InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
inchikey
XHQZJYCNDZAGLW-UHFFFAOYSA-N
polar_surface_area
46.53
refractivity
39.78
polarizability
14.94
rotatable_bond_count
2
acceptor_count
3
donor_count
1
physiological_charge
-1
formal_charge
0
Specdb::MsIr
5613
Specdb::MsIr
5614
Specdb::MsIr
5615
Specdb::CMs
13751
Specdb::CMs
29669
Specdb::CMs
42879
Specdb::CMs
101198
Specdb::CMs
147215
Specdb::NmrOneD
114178
Specdb::NmrOneD
114179
Specdb::NmrOneD
114180
Specdb::NmrOneD
114181
Specdb::NmrOneD
114182
Specdb::NmrOneD
114183
Specdb::NmrOneD
114184
Specdb::NmrOneD
114185
Specdb::NmrOneD
114186
Specdb::NmrOneD
114187
Specdb::NmrOneD
114188
Specdb::NmrOneD
114189
Specdb::NmrOneD
114190
Specdb::NmrOneD
114191
Specdb::NmrOneD
114192
Specdb::NmrOneD
114193
Specdb::NmrOneD
114194
Specdb::NmrOneD
114195
Specdb::NmrOneD
114196
Specdb::NmrOneD
114197
Specdb::MsMs
73776
Specdb::MsMs
73777
Specdb::MsMs
73778
Specdb::MsMs
133017
Specdb::MsMs
133018
Specdb::MsMs
133019
Specdb::MsMs
445104
Specdb::MsMs
445105
Specdb::MsMs
445106
Specdb::MsMs
445107
Specdb::MsMs
445108
Specdb::MsMs
2226884
Specdb::MsMs
2252734
Specdb::MsMs
2253763
Specdb::MsMs
2254810
Specdb::MsMs
2255746
Specdb::MsMs
2258845
Specdb::MsMs
2259709
Specdb::MsMs
2763091
Specdb::MsMs
2763092
Specdb::MsMs
2763093
Specdb::MsMs
2941990
Specdb::MsMs
2941991
Specdb::MsMs
2941992
HMDB32606
30816
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