Standard Compound Records

Database Entry: cq_06493

2D-Structure

3D-Structure

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Basic Information

Name:Cyclohexane-1-carboxylate;Hexahydrobenzoic acid
Synonyms:Cyclohexane-1-carboxylate;Hexahydrobenzoic acid;136-01-6;25666-60-8;4-09-00-00016 (Beilstein Handbook Reference);50825-29-1;7549-42-0;98-89-5;AI3-01854;BRN 0970529;Benzoic acid, hexahydro-;CYCLOHEXANECARBOXYLIC ACID;Carboxycyclohexane;Cyclohexanoic acid;Cyclohexylcarboxylic acid;Cyclohexylformic acid;Cyclohexylmethanoic acid;EINECS 202-711-3;EPA Pesticide Chemical Code 112603;FEMA No. 3531;NSC 452;cyclohexanecarboxylic acid
Molecular Weight:128.16898
Formula:C7H12O2
CAS:136-01-6;25666-60-8;50825-29-1;7549-42-0;98-89-5
Isomeric SMILES:C1CCC(CC1)C(=O)O
Canonical SMILES:C1CCC(CC1)C(=O)O
InChI:InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
Experimental Water Solubility:4600 mg/L [NIYAZOU,AN ET AL (1975)]
Predicted Water Solubility:8.09 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.96 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.88 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C09822
PubChem SID:150478
PubChem CID:7413
ChemIDplus:000098895
CHEBI:36096
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-575|
UM-BBD ID:
BMRB ID:|cyclohexanecarboxylic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00569 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3211219,20,15,126645.2N_AN_AN_A
2C2191121,17,8,94428.4N_AN_AN_A
3C2201121,18,10,115428.4N_AN_AN_A
4C415821,14,1377180.0N_AN_AN_A
5C2171019,16,4,52225.2N_AN_AN_A
6C2181020,16,6,73225.2N_AN_AN_A
7O14715,188N_AN_AN_AN_A
8O1361598N_AN_AN_AN_A
9C216917,18,2,31128.0N_AN_AN_A
10H12521N_AN_A2.31N_AN_AN_A
11H8419N_AN_A1.545N_AN_AN_A
12H9419N_AN_A1.795N_AN_AN_A
13H10420N_AN_A1.545N_AN_AN_A
14H11420N_AN_A1.795N_AN_AN_A
15H4317N_AN_A1.39N_AN_AN_A
16H5317N_AN_A1.49N_AN_AN_A
17H6318N_AN_A1.39N_AN_AN_A
18H7318N_AN_A1.49N_AN_AN_A
19H2216N_AN_A1.425N_AN_AN_A
20H3216N_AN_A1.455N_AN_AN_A
21H1114N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:128.083729629
C13N14 Mass data:135.107213494
C12N15 Mass data:128.083729629
C13N15 Mass data:135.107213494

Miscellanea

Order_Status:DONE
Organism:eba; map; rpa; ko; rpc; asp76114; rpal258594; rpd
Location:Fridge C UW Box 5 J3
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:
Comments: