Standard Compound Records

Database Entry: cq_01556

2D-Structure

3D-Structure

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Basic Information

Name:4-Methoxybenzoate;4-Methoxybenzoic acid;4-Anisic acid
Synonyms:4-Methoxybenzoate;4-Methoxybenzoic acid;4-Anisic acid;100-09-4;4-10-00-00346 (Beilstein Handbook Reference);4-METHOXYBENZOIC ACID;52509-81-6;536-45-8;73424-02-9;AI3-00893;ANISIC ACID, PARA;Anisic acid, p-isomer;BRN 0508910;Benzoic acid, 4-methoxy-;Draconic acid;EINECS 202-818-5;Kyselina 4-methoxybenzoova [Czech];NSC 32742;p-Anisic acid;p-Methoxybenzoic acid;4-methoxybenzoic acid
Molecular Weight:152.14732
Formula:C8H8O3
CAS:100-09-4;52509-81-6;536-45-8;73424-02-9
Isomeric SMILES:COC1=CC=C(C=C1)C(=O)O
Canonical SMILES:COC1=CC=C(C=C1)C(=O)O
InChI:InChI=1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
Experimental Water Solubility:530 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:2.01 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.96 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.63 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02519
PubChem SID:150551
PubChem CID:7478
ChemIDplus:000100094
CHEBI:1889
HMDB:
PDB Component ID:|ANN|
MetaCyc ID:
UM-BBD ID:|c0370|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00458 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1191311,6,7,81155.8N_AN_A55.5
2C314912,18,422131.5N_AN_A132.3
3C315913,18,532131.5N_AN_A132.3
4C312814,17,244114.0N_AN_A113.7
5C313815,17,354114.0N_AN_A113.7
6C4181214,15,1666122.5N_AN_A121.7
7C4171112,13,1177166.0N_AN_A164.0
8C4161018,10,988169.5N_AN_A171.4
9O10616,199N_AN_AN_AN_A
10O9516109N_AN_AN_AN_A
11O11719,171111N_AN_AN_AN_A
12H6419N_AN_A3.85N_AN_AN_A
13H7419N_AN_A3.85N_AN_AN_A
14H8419N_AN_A3.85N_AN_AN_A
15H4314N_AN_A8.09N_AN_AN_A
16H5315N_AN_A8.09N_AN_AN_A
17H2212N_AN_A6.95N_AN_AN_A
18H3213N_AN_A6.95N_AN_AN_A
19H1110N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:152.047344123
C13N14 Mass data:160.074182826
C12N15 Mass data:152.047344123
C13N15 Mass data:160.074182826

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 3 B2
Isomer:
Salt:
Data Source:kegg;pdb;um-bbd
Similar Structure:
Comments: