Standard Compound Records

Database Entry: cq_01006

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:1-Octanal;1-Caprylaldehyde;1-Octylaldehyde;1-Octaldehyde
Synonyms:1-Octanal;1-Caprylaldehyde;1-Octylaldehyde;1-Octaldehyde;124-13-0;4-01-00-03337 (Beilstein Handbook Reference);AI3-03961;Aldehyde C-8;Antifoam-LF;BRN 1744086;C-8 aldehyde;Caprylaldehyde;Caprylic aldehyde;EINECS 204-683-8;FEMA No. 2797;HSDB 5147;NSC 1508;OCTYLALDEHYDE;Octaldehyde;Octanal;Octanal (natural);Octanal, tech.;Octanaldehyde;Octanoic aldehyde;Octyl aldehyde;Octyl aldehydes;n-Caprylaldehyde;n-Octaldehyde;n-Octanal;n-Octyl aldehyde;n-Octylal;caprylaldehyde;octanal;HMDB01140;;Aldehyde C8
Molecular Weight:128.21204
Formula:C8H16O
CAS:124-13-0
Isomeric SMILES:CCCCCCCC=O
Canonical SMILES:CCCCCCCC=O
InChI:InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
Experimental Water Solubility:0.56 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.289 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.19 [Predicted by ALOGPS]; 3.4 [Predicted by PubChem via XLOGP]; 2.78 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01545
PubChem SID:173336
PubChem CID:454
ChemIDplus:000124130
CHEBI:17935
HMDB:|HMDB01140|
PDB Component ID:
MetaCyc ID:|CPD-371|
UM-BBD ID:|c0046|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1191121,2,3,41114.1N_AN_A14.29
2C2211319,23,7,82222.7N_AN_A22.49
3C2231521,25,11,123331.8N_AN_A22.93
4C2251723,24,15,164429.0N_AN_AN_A
5C2241625,22,13,145529.1N_AN_A29.40
6C2221424,20,9,106622.1N_AN_A31.99
7C2201222,18,5,67743.5N_AN_A44.09
8C3181020,17,188202.0N_AN_A202.15
9O1791899N_AN_AN_AN_A
10H2219N_AN_A0.96N_AN_AN_A
11H3219N_AN_A0.96N_AN_AN_A
12H4219N_AN_A0.96N_AN_AN_A
13H7421N_AN_A1.33N_AN_AN_A
14H8421N_AN_A1.33N_AN_AN_A
15H11623N_AN_A1.29N_AN_AN_A
16H12623N_AN_A1.29N_AN_AN_A
17H15825N_AN_A1.29N_AN_AN_A
18H16825N_AN_A1.29N_AN_AN_A
19H13724N_AN_A1.29N_AN_AN_A
20H14724N_AN_A1.29N_AN_AN_A
21H9522N_AN_A1.62N_AN_AN_A
22H10522N_AN_A1.62N_AN_AN_A
23H5320N_AN_A2.4N_AN_AN_A
24H6320N_AN_A2.4N_AN_AN_A
25H1118N_AN_A9.72N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01140||

C12N14 Mass data:128.120115136
C13N14 Mass data:136.146953838
C12N15 Mass data:128.120115136
C13N15 Mass data:136.146953838

Miscellanea

Order_Status:DONE
Organism:ath_tair; hsa; ; aaeo63363; afer243159; aful2234; asp62977; asp76114; avar240292; babo262698; bbac264462; bbro518; bbur139; bfra295405; bgar290434; bhal86665; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bsub1423; bsui204722; bthe226186; caulo; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cpel335992; cper1502; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; 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; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pfa; pgin242619; pint246198; plum243265; pmar59919; pmar74546; pmar74547; ppro298386; psp117; ptor263820; reut264198; 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; tcru317025; tden243275; tden292415; telo197221; tthe300852; tvol50339; vcho243277; vfis312309; vpar223926; vvul216895; xaxo190486; xcam314565; ypes187410; ypes632; ypse273123; zmob264203
Location:Fridge C UW Box 2 D6
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc;um-bbd
Similar Structure:
Comments: