Standard Compound Records

Database Entry: cq_01518

2D-Structure

3D-Structure

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Basic Information

Name:Propane-1,3-diol;1,3-Propanediol;Trimethylene glycol
Synonyms:Propane-1,3-diol;1,3-Propanediol;Trimethylene glycol;1,3-Dihydroxypropane;1,3-PROPANEDIOL;1,3-Propylene glycol;1,3-Propylenediol;2-(Hydroxymethyl)ethanol;2-Deoxyglycerol;4-01-00-02493 (Beilstein Handbook Reference);504-63-2;AI3-01851;BRN 0969155;EINECS 207-997-3;NSC 65426;PG;beta-Propylene glycol;omega-Propanediol;propane-1,3-diol;1,3-PROPANEDIOL Certified Grade;b-Propylene glycol;PDO;TMG
Molecular Weight:76.09442
Formula:C3H8O2
CAS:504-63-2
Isomeric SMILES:C(CO)CO
Canonical SMILES:C(CO)CO
InChI:InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
Experimental Water Solubility:
Predicted Water Solubility:1000 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 853 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.04 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.17 [Predicted by ALOGPS]; -0.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02457
PubChem SID:153726
PubChem CID:10442
ChemIDplus:000504632
CHEBI:16109
HMDB:|HMDB02808|
PDB Component ID:|PDO||HPG|
MetaCyc ID:|CPD-347|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00462 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C213611,12,7,81134.2N_AN_A36.4
2C211513,9,3,42258.8N_AN_A60.2
3C212513,10,5,63258.8N_AN_A60.2
4O9411,144N_AN_AN_AN_A
5O10412,254N_AN_AN_AN_A
6H7313N_AN_A1.67N_AN_AN_A
7H8313N_AN_A1.67N_AN_AN_A
8H3211N_AN_A3.53N_AN_AN_A
9H4211N_AN_A3.53N_AN_AN_A
10H5212N_AN_A3.53N_AN_AN_A
11H6212N_AN_A3.53N_AN_AN_A
12H119N_AN_A4.78N_AN_AN_A
13H2110N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:76.052429501
C13N14 Mass data:79.0624940144
C12N15 Mass data:76.052429501
C13N15 Mass data:79.0624940144

Miscellanea

Order_Status:DONE
Organism:aae; bce; bcl; ctc; gka; lic; lil; lpl; map; cno; cpe; cpf; cpr; gme; ko; lsa; msm; pca; rha; rle; hsa; aaeo63363; aful2234; cper1502; ctet212717; ddes207559; gkau235909; goxy290633; laci272621; lint189518; lmon265669; lpla220668; mlot381; mthe187420; nmul323848; pcar338963; scoe1902; sent209261; sent295319; sent90370; smel382; spyo295319; cdf; ckl; sen
Location:Fridge C UW Box 3 A1
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc
Similar Structure:
Comments: