Standard Compound Records

Database Entry: cq_03158

2D-Structure

3D-Structure

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Basic Information

Name:Phenylpropanoate;3-Phenyl-propionic acid;3-Phenylpropanoic acid
Synonyms:Phenylpropanoate;3-Phenyl-propionic acid;3-Phenylpropanoic acid;3-Phenylpropionic acid;4-09-00-01752 (Beilstein Handbook Reference);501-52-0;AI3-00892;BETA-PHENYLPROPIONIC ACID;BRN 0907515;Benzenepropanoic acid;Benzenepropionic acid;Benzylacetic acid;CCRIS 3199;Dihydrocinnamic acid;EINECS 207-924-5;FEMA No. 2889;Hydrocinnamic acid;Hydrocinnamic acid (8CI);NSC 9272;Phenylpropanoic acid;3-phenylpropanoic acid;HMDB00764;;3-Phenyl-n-propionate;3-Phenyl-n-propionic acid;3-Phenylpropanoate;3-Phenylpropionate;Benzenepropionate;Benzylacetate;Dihydrocinnamate;Hydrocinnamate;b-Phenylpropionate;b-Phenylpropionic acid;w-Phenylpropanoate;w-Phenylpropanoic acid;HCA
Molecular Weight:150.1745
Formula:C9H10O2
CAS:501-52-0;2628-17-3
Isomeric SMILES:C1=CC=C(C=C1)CCC(=O)O
Canonical SMILES:C1=CC=C(C=C1)CCC(=O)O
InChI:InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
Experimental Water Solubility:5.9 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:1.77 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.84 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.84 [Predicted by ALOGPS]; 1.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05629
PubChem SID:153669
PubChem CID:107
ChemIDplus:000501520
CHEBI:
HMDB:|HMDB00764|
PDB Component ID:|HCI|
MetaCyc ID:|3-PHENYLPROPIONATE|
UM-BBD ID:|c0422|
BMRB ID:|hydrocinnamic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00689 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00764||

HMDB_EXPERIMENTAL_HSQC: HMDB00764||

HMDB_PREDICTED_HNMR: HMDB00764 ||

HMDB_PREDICTED_CNMR: HMDB00764 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C313914,15,211126.0N_AN_AN_A
2C3141013,16,322128.5N_AN_AN_A
3C3151013,17,432128.5N_AN_AN_A
4C3161114,19,544127.5N_AN_AN_A
5C3171115,19,654127.5N_AN_AN_A
6C2211520,19,9,106633.5N_AN_AN_A
7C2201421,18,7,87736.3N_AN_AN_A
8C4191316,17,2188139.5N_AN_AN_A
9C4181220,12,1199177.5N_AN_AN_A
10O12818,11010N_AN_AN_AN_A
11O117181110N_AN_AN_AN_A
12H9621N_AN_A2.82N_AN_AN_A
13H10621N_AN_A2.82N_AN_AN_A
14H7520N_AN_A2.56N_AN_AN_A
15H8520N_AN_A2.56N_AN_AN_A
16H2213N_AN_A7.26N_AN_AN_A
17H3314N_AN_A7.24N_AN_AN_A
18H4315N_AN_A7.24N_AN_AN_A
19H5416N_AN_A7.23N_AN_AN_A
20H6417N_AN_A7.23N_AN_AN_A
21H1112N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:150.068079565
C13N14 Mass data:159.098273105
C12N15 Mass data:150.068079565
C13N15 Mass data:159.098273105

Miscellanea

Order_Status:DONE
Organism:bbr; bma; bpa; bpe; bps; dar; ece; ecj; eco; ecs; map; pae; plu; rso; sai; sfl; sfx; hsa; bpm; bte; bur; ko; pol; reh; reu; rha; rme; sbo; ssn; asp76114; bhal86665; bjap224911; bpse28450; bsui204722; cglu196627-1; cglu196627; ecol83334-1; iloi283942; mkan190192; mlot381; nfar247156; paer287; plum243265; reut264198; scoe1902; sent209261; sent295319; sent90370; sepi176279; spom246200; vvul216895; ypse273123; bxe; cba; cbf; cbh; cbo; ckl; sfv
Location:Fridge C UW Box 4 C3
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: