Standard Compound Records

Database Entry: cq_00299

2D-Structure

3D-Structure

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Basic Information

Name:trans-Cinnamate;trans-Cinnamic acid
Synonyms:trans-Cinnamate;trans-Cinnamic acid;140-10-3;C00423;cinnamic acid;3-phenylprop-2-enoic acid;HMDB00930;;(2E)-2-Phenyl-2-propenoate;(2E)-2-Phenyl-2-propenoic acid;(2E)-3-Phenyl-2-propenoate;(2E)-3-Phenyl-2-propenoic acid;(E)-3-Phenylacrylate;(E)-3-Phenylacrylic acid;(E)-3-Phenylprop-2-enoate;(E)-3-Phenylprop-2-enoic acid;(E)-3-phenyl-2-Propenoate;(E)-3-phenyl-2-Propenoic acid;(E)-Cinnamate;(E)-Cinnamic acid;trans-3-Phenyl-2-propenoate;trans-3-Phenyl-2-propenoic acid;trans-3-Phenylacrylate;trans-3-Phenylacrylic acid;trans-b-Carboxystyrene;beta-phenylacrylic acid;3-phenyl-2-propenoic acid;cinnamate
Molecular Weight:148.15862
Formula:C9H8O2
CAS:140-10-3
Isomeric SMILES:C1=CC=C(C=C1)\C=C\C(=O)O
Canonical SMILES:C1=CC=C(C=C1)C=CC(=O)O
InChI:InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
Experimental Water Solubility:0.546 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.624 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.13 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.38 [Predicted by ALOGPS]; 1.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00423
PubChem SID:3713
PubChem CID:444539
ChemIDplus:
CHEBI:15669
HMDB:|HMDB00930|
PDB Component ID:|TCA|
MetaCyc ID:|CPD-674|
UM-BBD ID:
BMRB ID:|trans_cinnamic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00126 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00930||

HMDB_EXPERIMENTAL_HSQC: HMDB00930||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C311912,13,211128.0138.293N_A130.8
2C3121011,15,322128.5135.443N_A129.0
3C3131011,16,432128.5135.828N_A129.0
4C3151212,19,644126.5132.442N_A128.5
5C3161213,19,754126.5141.291N_A128.5
6C3171314,19,866148.0156.183N_A147.1
7C3141117,18,577115.5124.596N_A117.5
8C4191515,16,1788135.0140.445N_A134.2
9C4181414,10,999170.5179.125N_A172.9
10O10818,11010N_AN_AN_AN_A
11O97181110N_AN_AN_AN_A
12H2211N_AN_A7.338.646N_AN_A
13H3312N_AN_A7.398.679N_AN_A
14H4313N_AN_A7.398.681N_AN_A
15H6515N_AN_A7.549.258N_AN_A
16H7516N_AN_A7.548.627N_AN_A
17H8617N_AN_A7.619.200N_AN_A
18H5414N_AN_A6.417.921N_AN_A
19H1110N_AN_A12.556.361N_AN_A

Mass Spectra related

C12N14 Mass data:148.052429501
C13N14 Mass data:157.082623041
C12N15 Mass data:148.052429501
C13N15 Mass data:157.082623041

Miscellanea

Order_Status:DONE
Organism:ath; bbr; bma; bpa; bpe; bps; cel; daga; dar; dcbr; dyli; eath; ebna; ece; ecj; eco; ecs; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; map; pae; plu; rpa; rso; sai; sfl; sfx; sil; hsa; bpm; bte; bur; ecsv; emte; ko; lma; osa; pfo; pol; rde; reh; reu; rha; rme; sbo; ssn; aaeo63363; aful2234; avar240292; ccav227941; cglu196627; cmur83560; cpne115711; cpne182082; ctet212717; daro159087; ecol83334-1; fnuc190304; gkau235909; gmet269799; hhep235279; hmar272569; mace188937; mbar269797; mjan243232; mthe187420; noce323261; oihe182710; paer178306; reut264198; rpal258594; sepi176280; spom246200; ssp1131-1; taci2303; tden292415; afm; ani; aor; bxe; cba; cbf; cbh; cbo; ckl; har; hha; sfv; spu
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_07105|
Comments: