Standard Compound Records

Database Entry: cq_00403

2D-Structure

3D-Structure

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Basic Information

Name:Trimethylamine;(CH3)3N;N,N-Dimethylmethanamine
Synonyms:Trimethylamine;(CH3)3N;N,N-Dimethylmethanamine;20230-89-1;2840-24-6;4558-12-7;593-81-7;75-50-3;AI3-15639;CCRIS 6283;Dimethylmethaneamine;EINECS 200-875-0;FEMA No. 3241;FEMA Number 3241;HSDB 808;Methanamine, N,N-dimethyl-;N-Trimethylamine;TRIMETHYLAMINE;Trimethylamine solution;Trimethylamine solution (30% or less);Trimethylamine, anhydrous [UN1083] [Flammable gas];Trimethylamine, aqueous solutions not >50% trimethylamine, by mass [UN1297] [Flammable liquid];Trimethylamine, in aqueous solution;UN1083;UN1297;N,N-dimethylmethanamine;HMDB00906;;(CH3)3NH;(CH3)3NH+;N,N-dimethyl-Methanamine;N,N-dimethyl-Methylamine;TMA;Trimethylamine HCL;Trimethylamine anhydrous [UN1083];Trimethylamine aqueous solutions not >50% trimethylamine by mass [UN1297];Trimethylamine hydrochloride;Trimethylamine in aqueous solution;Trimethylammonium chloride;UN 1083;UN 1297;trimethylamine for synthesis
Molecular Weight:59.11026
Formula:C3H9N
CAS:20230-89-1;2840-24-6;4558-12-7;593-81-7;75-50-3
Isomeric SMILES:CN(C)C
Canonical SMILES:CN(C)C
InChI:InChI=1/C3H9N/c1-4(2)3/h1-3H3
Experimental Water Solubility:890.0 mg/mL [SCHWEIZER,AE et al. (1978)]
Predicted Water Solubility:698 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.16 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.14 [Predicted by ALOGPS]; 0.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00565
PubChem SID:149321
PubChem CID:1146
ChemIDplus:000075503
CHEBI:18139
HMDB:|HMDB00906|
PDB Component ID:
MetaCyc ID:|TRIMETHYLAMINE|
UM-BBD ID:
BMRB ID:|trimethylamine|

NMR related

MMCD Experimental_NMR: expnmr_00210 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00906||

HMDB_EXPERIMENTAL_CNMR: HMDB00906||

HMDB_EXPERIMENTAL_HSQC: HMDB00906||

HMDB_PREDICTED_HNMR: HMDB00906 ||

HMDB_PREDICTED_CNMR: HMDB00906 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N10211,12,1344N_AN_AN_AN_A
2C111310,1,2,31148.1N_AN_A47.6
3C112310,4,5,62148.1N_AN_A47.6
4C113310,7,8,93148.1N_AN_A47.6
5H1111N_AN_A2.27N_AN_AN_A
6H2111N_AN_A2.27N_AN_AN_A
7H3111N_AN_A2.27N_AN_AN_A
8H4112N_AN_A2.27N_AN_AN_A
9H5112N_AN_A2.27N_AN_AN_A
10H6112N_AN_A2.27N_AN_AN_A
11H7113N_AN_A2.27N_AN_AN_A
12H8113N_AN_A2.27N_AN_AN_A
13H9113N_AN_A2.27N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00906||

C12N14 Mass data:59.0734992941
C13N14 Mass data:62.0835638075
C12N15 Mass data:60.0705341873
C13N15 Mass data:63.0805987007

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; ava; baa; ban; bat; bba; bca; bcl; bcz; bja; bma; bme; bps; btk; bur; cal; cgb; cgl; cme; dar; ddha; dfru; dkla; dmgr; dncr; dtan; dyli; eath; eco; egma; egra; ehvu; eles; emtr; epta; esbi; esof; estu; etae; evvi; ezma; map; mbo; mlo; mmy; mpu; msu; mtc; mtu; nfa; pha; ppr; psp; rba; rsp; sac; sag; sam; san; sar; sas; sau; sav; sco; sep; ser; sha; sma; sme; spa; spg; spm; sps; spy; ssp; tfu; tth; zmo; hsa; aau; abo; aha; aph; azo; bbk; bmf; bpm; bte; bxe; chu; ech; ecp; emte; fal; fra; fth; hch; hne; hso; ko; mav; mcp; msm; rde; reh; ret; reu; rha; rle; rme; saa; sab; sak; spb; spz; aaeo63363; aful2234; anae240017; anthra; asp62977; asp76114; avar240292; bbac264462; bbro518; bcer226900; bcer288681; bjap224911; bmal243160; bmel29459; bmel359391; bpar519; bpse28450; bsub1423; bsui204722; btha57975; cdip1717; cglu196627-1; cglu196627; cjej192222; cjej195099; cvio243365; ecar218491; ecol199310; ecol83334-1; ecoo157; gkau235909; hche349521; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpy; hsp64091; lpla220668; mcap243233; meta; mlot381; mmaz192952; msme246196; mtbrv; npha348780; nwin323098; pacn267747; parc259536; ppro298386; psp117; psyr223283; rpal258594; rrub269796; rsol305; rsph272943; saur158878; saur196620; saur282458; saur282459; saur93062; sboy300268; sdys300267; sent209261; sent295319; sent321314; sent90370; sepi176279; sfle198214; shigella; smel382; sone211586; spom246200; spyo160490; ssp84588; styp99287; tden292415; tden326298; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wsuc844; ypes187410; ypes229193; ypes632; ypse273123; afm; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbd; dno; ftw; mfa; mms; ots; sao; sen; spj; vco; ypi
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_02677|
Comments: