1.0
2010-04-08 22:10:24 UTC
2018-05-28 23:39:50 UTC
FDB012871
Heptyl 4-hydroxybenzoate
It is used as a food additive .
Benzoic acid, 4-hydroxy-, heptyl ester
Benzoic acid, 4-hydroxy-, n-heptyl ester
Benzoic acid, p-hydroxy-, heptyl ester
Heptyl 4-hydroxybenzoate
Heptyl p-hydroxy benzoate
Heptyl p-hydroxybenzoate
Heptyl paraben
Heptylparaben
n-Heptyl 4-hydroxybenzoate
N-heptyl p-hydroxybenzoate
Nipaheptyl
P-hydroxybenzoic acid heptyl ester
Staypro WS 7
C14H20O3
236.3068
236.141244506
heptyl 4-hydroxybenzoate
heptylparaben
1085-12-7
CCCCCCCOC(=O)C1=CC=C(O)C=C1
InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3
ZTJORNVITHUQJA-UHFFFAOYSA-N
logp
4.96
logs
-3.83
solubility
3.48e-02 g/l
melting_point
Mp 49-51°
logp
4.33
pka_strongest_acidic
8.5
pka_strongest_basic
-6.1
iupac
heptyl 4-hydroxybenzoate
average_mass
236.3068
mono_mass
236.141244506
smiles
CCCCCCCOC(=O)C1=CC=C(O)C=C1
formula
C14H20O3
inchi
InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3
inchikey
ZTJORNVITHUQJA-UHFFFAOYSA-N
polar_surface_area
46.53
refractivity
67.74
polarizability
27.81
rotatable_bond_count
8
acceptor_count
2
donor_count
1
physiological_charge
0
formal_charge
0
Specdb::EiMs
337
Specdb::NmrOneD
2130
Specdb::NmrOneD
3449
Specdb::CMs
21561
Specdb::CMs
43886
Specdb::CMs
170629
Specdb::MsMs
99564
Specdb::MsMs
99565
Specdb::MsMs
99566
Specdb::MsMs
164712
Specdb::MsMs
164713
Specdb::MsMs
164714
Specdb::MsMs
2246584
Specdb::MsMs
2247695
Specdb::MsMs
2248585
Specdb::MsMs
2249808
Specdb::MsMs
2250632
Specdb::MsMs
2251755
Specdb::MsMs
2443717
Specdb::MsMs
2443718
Specdb::MsMs
2443719
Specdb::MsMs
2521827
Specdb::MsMs
2521828
Specdb::MsMs
2521829
HMDB34462
17879
#<Reference:0x00005556755da220>