Standard Compound Records

Database Entry: cq_00922

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Octane;n-Octane
Synonyms:Octane;n-Octane;111-65-9;AI3-28789;EINECS 203-892-1;HSDB 108;NSC 9822;OCTANE;Octane, all isomers;Oktan [Polish];Oktanen [Dutch];Ottani [Italian];octane;HMDB01485;;Normal octane
Molecular Weight:114.22852
Formula:C8H18
CAS:111-65-9
Isomeric SMILES:CCCCCCCC
Canonical SMILES:CCCCCCCC
InChI:InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
Experimental Water Solubility:0.00066 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.00377 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):5.18 [MILLER,MM ET AL. (1985)]
Predicted LogP(octanol-water):4.73 [Predicted by ALOGPS]; 4.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01387
PubChem SID:151253
PubChem CID:356
ChemIDplus:000111659
CHEBI:17590
HMDB:|HMDB01485|
PDB Component ID:|OCT|
MetaCyc ID:|CPD-148|
UM-BBD ID:|c0044|
BMRB ID:|octane|

NMR related

MMCD Experimental_NMR: expnmr_00505 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C225826,23,15,167729.3N_AN_A29.54
2C226825,24,17,188729.3N_AN_A29.54
3C223725,21,11,125531.8N_AN_A32.26
4C224726,22,13,146531.8N_AN_A32.26
5C221623,19,7,83322.7N_AN_A22.93
6C222624,20,9,104322.7N_AN_A22.93
7C119521,1,2,31114.1N_AN_A13.91
8C120522,4,5,62114.1N_AN_A13.91
9H15425N_AN_A1.29N_AN_AN_A
10H16425N_AN_A1.29N_AN_AN_A
11H17426N_AN_A1.29N_AN_AN_A
12H18426N_AN_A1.29N_AN_AN_A
13H11323N_AN_A1.29N_AN_AN_A
14H12323N_AN_A1.29N_AN_AN_A
15H13324N_AN_A1.29N_AN_AN_A
16H14324N_AN_A1.29N_AN_AN_A
17H7221N_AN_A1.33N_AN_AN_A
18H8221N_AN_A1.33N_AN_AN_A
19H9222N_AN_A1.33N_AN_AN_A
20H10222N_AN_A1.33N_AN_AN_A
21H1119N_AN_A0.86N_AN_AN_A
22H2119N_AN_A0.86N_AN_AN_A
23H3119N_AN_A0.86N_AN_AN_A
24H4120N_AN_A0.86N_AN_AN_A
25H5120N_AN_A0.86N_AN_AN_A
26H6120N_AN_A0.86N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01485||

C12N14 Mass data:114.140850578
C13N14 Mass data:122.16768928
C12N15 Mass data:114.140850578
C13N15 Mass data:122.16768928

Miscellanea

Order_Status:DONE
Organism:ath_tair; hsa; ; aaeo63363; afer243159; aful2234; asp62977; asp76114; babo262698; bbac264462; bbro518; bbur139; bfra295405; bgar290434; bhal86665; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bsub1423; bsui204722; bthe226186; caulo; cdip1717; ceff196164; 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; mcap243233; mkan190192; mlep1769; mlot381; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; nsp103690; nwin323098; oihe182710; paer287; parc259536; pcar338963; pfa; pgin242619; pint246198; plum243265; pmar59919; pmar74547; ppro298386; psp117; ptor263820; reut264198; rpal258594; rsph272943; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo269084; sent209261; sent295319; sent90370; sepi176279; sfle198214; smel382; sone211586; spom246200; spyo295319; ssol2287; ssp84588; tcru317025; tden243275; tden292415; telo197221; tthe300852; tvol50339; vcho243277; vfis312309; vpar223926; vvul216895; xaxo190486; xcam314565; ypes187410; ypes632; ypse273123; zmob264203
Location:Fridge C UW Box 2 B7
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: