Standard Compound Records

Database Entry: cq_03621

2D-Structure

3D-Structure

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Basic Information

Name:Octanoic acid;Caprylic acid;Octylic acid
Synonyms:Octanoic acid;Caprylic acid;Octylic acid;0ctanoic acid;1-Heptanecarboxylic acid;124-07-2;15696-43-2;16577-52-9;18312-04-4;1912-83-0;1984-06-1;20195-23-7;20543-04-8;2191-10-8;3130-28-7;3890-89-9;4-02-00-00982 (Beilstein Handbook Reference);4696-54-2;4995-91-9;5206-47-3;557-09-5;5972-76-9;6028-57-5;60903-69-7;6107-56-8;6427-90-3;6535-19-9;6535-20-2;6700-85-2;67816-08-4;68957-64-2;7319-86-0;7435-02-1;764-71-6;AI3-04162;Acide octanoique [French];Acido octanoico [Spanish];Acidum octanocium [Latin];BRN 1747180;C-8 acid;CCRIS 4689;Caprylic acid (natural);Caprylsaeure;EINECS 204-677-5;Enantic acid;FEMA No. 2799;HSDB 821;Hexacid 898;Kyselina kaprylova [Czech];NSC 5024;OCTANOIC ACID;Octanoic acid [USAN:INN];Octic acid;Octoic acid;n-Caprylic acid;n-Octanoic acid;n-Octoic acid;n-Octylic acid;neo-Fat 8;caprylic acid;octanoic acid;HMDB00482;;1-Heptanecarboxylate;Caprylate;Emery 657;Kortacid 0899;Lunac 8-95;Lunac 8-98;Neo-Fat 8S;Octylate;Prifac 2901;n-Caprylate;n-Octanoate;n-Octoate;n-Octylate;octanoate;octanoate (n-C8:0);capryloate;n-octic acid
Molecular Weight:144.21144
Formula:C8H16O2
CAS:124-07-2;15696-43-2;16577-52-9;18312-04-4;1912-83-0;1984-06-1;20195-23-7;20543-04-8;2191-10-8;3130-28-7;3890-89-9;4696-54-2;4995-91-9;5206-47-3;557-09-5;5972-76-9;6028-57-5;60903-69-7;6107-56-8;6427-90-3;6535-19-9;6535-20-2;6700-85-2;67816-08-4;68957-64-
Isomeric SMILES:CCCCCCCC(=O)O
Canonical SMILES:CCCCCCCC(=O)O
InChI:InChI=1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
Experimental Water Solubility:0.789 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.916 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.05 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.92 [Predicted by ALOGPS]; 3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C06423
PubChem SID:173331
PubChem CID:379
ChemIDplus:000124072
CHEBI:28837
HMDB:|HMDB00482|
PDB Component ID:|OCA|
MetaCyc ID:|CPD-195|
UM-BBD ID:|c0047|
BMRB ID:|octanoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00526 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00482||

HMDB_PREDICTED_HNMR: HMDB00482 ||

HMDB_PREDICTED_CNMR: HMDB00482 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1201222,2,3,41114.1N_AN_AN_A
2C2221420,24,7,82222.7N_AN_AN_A
3C2241622,26,11,123331.8N_AN_AN_A
4C2261824,25,15,164429.0N_AN_AN_A
5C2251726,23,13,145529.0N_AN_AN_A
6C2231525,21,9,106624.7N_AN_AN_A
7C2211323,19,5,67736.1N_AN_AN_A
8C4191121,18,1788177.5N_AN_AN_A
9O181019,199N_AN_AN_AN_A
10O17919109N_AN_AN_AN_A
11H2220N_AN_A0.96N_AN_AN_A
12H3220N_AN_A0.96N_AN_AN_A
13H4220N_AN_A0.96N_AN_AN_A
14H7422N_AN_A1.33N_AN_AN_A
15H8422N_AN_A1.33N_AN_AN_A
16H11624N_AN_A1.29N_AN_AN_A
17H12624N_AN_A1.29N_AN_AN_A
18H15826N_AN_A1.29N_AN_AN_A
19H16826N_AN_A1.29N_AN_AN_A
20H13725N_AN_A1.29N_AN_AN_A
21H14725N_AN_A1.29N_AN_AN_A
22H9523N_AN_A1.56N_AN_AN_A
23H10523N_AN_A1.56N_AN_AN_A
24H5321N_AN_A2.23N_AN_AN_A
25H6321N_AN_A2.23N_AN_AN_A
26H1118N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00482||

C12N14 Mass data:144.115029758
C13N14 Mass data:152.14186846
C12N15 Mass data:144.115029758
C13N15 Mass data:152.14186846

Miscellanea

Order_Status:DONE
Organism:ath_tair; hsa; ; aaeo63363; afer243159; aful2234; anae240017; asp62977; asp76114; avar240292; babo262698; bbac264462; bbro518; bbur139; bfra295405; bgar290434; bhal86665; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bsub1423; bsui204722; bthe226186; caulo; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cpel335992; cper1502; cpne115713; cpne138677; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; ecol83334-1; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hinf281310; hinf71421; hmar272569; hsp64091; human; iloi283942; lint189518; llac1360; lpla220668; lpne272624; lxyl281090; mace188937; mbar269797; mcap243233; mkan190192; mlep1769; mlot381; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pfa; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; ptor263820; rcon781; reut264198; rfel315456; rpal258594; rsph272943; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sfle198214; smel382; sone211586; spom246200; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe292459; tcru317025; tden243275; tden292415; telo197221; tkod69014; tten119072; tthe300852; tvol50339; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wsp80849; xaxo190486; xcam314565; ypes187410; ypes632; ypse273123; zmob264203
Location:Fridge C UW Box 4 G3
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: drug