Standard Compound Records

Database Entry: cq_00544

2D-Structure

3D-Structure

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Basic Information

Name:Pentanoate;Valerate;Pentanoic acid;Valeric acid;Valerianic acid;n-Pentanoate;n-Valeric acid
Synonyms:Pentanoate;Valerate;Pentanoic acid;Valeric acid;Valerianic acid;n-Pentanoate;n-Valeric acid;1-Butanecarboxylic acid;109-52-4;12124-87-7;19455-21-1;4-02-00-00868 (Beilstein Handbook Reference);42739-38-8;556-38-7;6106-41-8;70268-41-6;AI3-08657;BRN 0969454;Butanecarboxylic acid;EINECS 203-677-2;FEMA No. 3101;HSDB 5390;Kyselina valerova [Czech];NSC 406833;PENTANOIC ACID;Propylacetic acid;VALERIC ACID, N-;Valeric acid, normal;n-Pentanoic acid;valeric acid;pentanoic acid;HMDB00892;;1-Butanecarboxylate;1-pentanoate;1-pentanoic acid;Butanecarboxylate;Kyselina valerova;Propylacetate;Valerianate;Valeriansaure;Valeric acid normal;n-C4H9COOH;n-Valerate;pentoate;pentoic acid
Molecular Weight:102.1317
Formula:C5H10O2
CAS:109-52-4;12124-87-7;19455-21-1;42739-38-8;556-38-7;6106-41-8;70268-41-6
Isomeric SMILES:CCCCC(=O)O
Canonical SMILES:CCCCC(=O)O
InChI:InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
Experimental Water Solubility:24.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:40.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.39 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.34 [Predicted by ALOGPS]; 1.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00803
PubChem SID:151105
PubChem CID:7991
ChemIDplus:000109524
CHEBI:17418
HMDB:|HMDB00892|
PDB Component ID:|PEI||LEA|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00367 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00892||

HMDB_EXPERIMENTAL_HSQC: HMDB00892||

HMDB_PREDICTED_HNMR: HMDB00892 ||

HMDB_PREDICTED_CNMR: HMDB00892 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O12713,166N_AN_AN_AN_A
2C413812,15,1155177.5N_AN_A180.8
3C2151013,17,5,64435.8N_AN_A34.2
4C2171215,16,9,103326.9N_AN_A27.2
5C2161117,14,7,82222.1N_AN_A22.6
6C114916,2,3,41113.8N_AN_A13.8
7O1161376N_AN_AN_AN_A
8H5315N_AN_A2.23N_AN_A2.31
9H6315N_AN_A2.23N_AN_A2.31
10H9517N_AN_A1.56N_AN_A1.53
11H10517N_AN_A1.56N_AN_A1.53
12H7416N_AN_A1.33N_AN_A1.53
13H8416N_AN_A1.33N_AN_A1.53
14H2214N_AN_A0.96N_AN_A0.93
15H3214N_AN_A0.96N_AN_A0.93
16H4214N_AN_A0.96N_AN_A0.93
17H1112N_AN_A12.35N_AN_A11.74

Mass Spectra related

HMDB_MASS_SPEC: HMDB00892||

C12N14 Mass data:102.068079565
C13N14 Mass data:107.084853754
C12N15 Mass data:102.068079565
C13N15 Mass data:107.084853754

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 1 H2
Isomer:
Salt:
Data Source:kegg;hmdb;pdb
Similar Structure:
Comments: