Standard Compound Records

Database Entry: cq_04972

2D-Structure

3D-Structure

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Basic Information

Name:Tiglic acid;(E)-2,3-Dimethylacrylic acid
Synonyms:Tiglic acid;(E)-2,3-Dimethylacrylic acid;80-59-1;C08279;2-methylbut-2-enoic acid;HMDB01470;;(2E)-2-Methyl-2-butenoate;(2E)-2-Methyl-2-butenoic acid;(E)-2,3-Dimethylacrylate;(E)-2-Methylcrotonate;(E)-2-Methylcrotonic acid;(E)-2-methyl-2-Butenoate;(E)-2-methyl-2-Butenoic acid;(E)-2-methyl-Crotonate;(E)-2-methyl-Crotonic acid;2,3-Dimethylacrylate;2,3-Dimethylacrylic acid;2-Methylbut-2-enoate;2-methyl-(E)-2-butenoate;2-methyl-(E)-2-butenoic acid;2-methyl-2-butenoic acid;2-methyl-Crotonate;2-methyl-Crotonic acid;Cevadate;Cevadic acid;E-Tiglate;E-Tiglic acid;Methylbutenoicacid;Tiglate;Tiglinate;Tiglinic acid;trans-2,3-Dimethylacrylate;trans-2,3-Dimethylacrylic acid;trans-2-Methyl-2-butenoate;trans-2-Methyl-2-butenoic acid;trans-2-Methylcrotonate;trans-2-Methylcrotonic acid;trans-2-Methylcrotonic acid = trans-2-Methyl-2-butenoic acid = Tiglinate;trans-2-Methylcrotonic acid = trans-2-Methyl-2-butenoic acid = Tiglinic acid;trans-alpha,beta-Dimethylacrylate;trans-alpha,beta-Dimethylacrylic acid
Molecular Weight:100.11582
Formula:C5H8O2
CAS:80-59-1
Isomeric SMILES:C\C=C(/C)\C(=O)O
Canonical SMILES:CC=C(C)C(=O)O
InChI:InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
Experimental Water Solubility:1 mg/mL [HMP experimental]
Predicted Water Solubility:18.5 mg/mL [MEYLAN,WM et al. (1996)]; 88.8 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.13 [Predicted by ALOGPS]; 0.9 [Predicted by PubChem via XLOGP]; 1.40 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C08279
PubChem SID:10477
PubChem CID:125468
ChemIDplus:
CHEBI:9592
HMDB:|HMDB01470|
PDB Component ID:
MetaCyc ID:|CPD-7077|
UM-BBD ID:
BMRB ID:|trans_2_3_dimethylacrylic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00740 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01470||

HMDB_EXPERIMENTAL_HSQC: HMDB01470||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C413911,12,1544127.5N_AN_A128.3
2C411713,10,955171.5N_AN_A174.0
3O10611,166N_AN_AN_AN_A
4O951176N_AN_AN_AN_A
5C312813,14,233141.5N_AN_A140.0
6C1151113,6,7,82211.1N_AN_A11.6
7C1141012,3,4,51112.1N_AN_A14.5
8H6415N_AN_A1.93N_AN_AN_A
9H7415N_AN_A1.93N_AN_AN_A
10H8415N_AN_A1.93N_AN_AN_A
11H3314N_AN_A1.71N_AN_AN_A
12H4314N_AN_A1.71N_AN_AN_A
13H5314N_AN_A1.71N_AN_AN_A
14H1110N_AN_A12.55N_AN_AN_A
15H2212N_AN_A6.83N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01470||

C12N14 Mass data:100.052429501
C13N14 Mass data:105.06920369
C12N15 Mass data:100.052429501
C13N15 Mass data:105.06920369

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 5 I6
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: