Standard Compound Records

Database Entry: cq_00415

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Propane-1,2-diol;1,2-Propanediol;Propylene glycol
Synonyms:Propane-1,2-diol;1,2-Propanediol;Propylene glycol;(+-)-1,2-Propanediol;(+-)-Propylene glycol;(RS)-1,2-Propanediol;1,2-Dihydroxypropane;1,2-Propylene glycol;1,2-Propylenglykol [German];190913-75-8;2,3-Propanediol;2-Hydroxypropanol;3-01-00-02142 (Beilstein Handbook Reference);4254-16-4;57-55-6;58858-91-6;63625-56-9;AI3-01898;BRN 1340498;CCRIS 5929;Caswell No. 713;DL-1,2-Propanediol;Dowfrost;EINECS 200-338-0;EPA Pesticide Chemical Code 068603;FEMA No. 2940;HSDB 174;Isopropylene glycol;Methylethyl glycol;Methylethylene glycol;Monopropylene glycol;NSC 69860;PG 12;PROPYLENE GLYCOL;Propylene Glycol USP;Propylene glycol [USAN:JAN];SDM No. 27;Sentry Propylene Glycol;Sirlene;Solar Winter BAN;Solargard P;Trimethyl glycol;Ucar 35;alpha-Propyleneglycol;dl-Propylene glycol;propane-1,2-diol
Molecular Weight:76.09442
Formula:C3H8O2
CAS:190913-75-8;4254-16-4;57-55-6;58858-91-6;63625-56-9
Isomeric SMILES:CC(CO)O
Canonical SMILES:CC(CO)O
InChI:InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
Experimental Water Solubility:1000 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:952 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.92 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.09 [Predicted by ALOGPS]; -0.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00583
PubChem SID:148831
PubChem CID:1030
ChemIDplus:000057556
CHEBI:16997
HMDB:|HMDB01881||HMDB06213|
PDB Component ID:|PGO|
MetaCyc ID:|PROPANE-1,2-DIOL|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00342 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C111813,3,4,51121.0N_AN_A22.2
2C3131011,12,10,83368.5N_AN_A72.7
3C212913,9,6,72272.5N_AN_A71.6
4O9612,144N_AN_AN_AN_A
5O10713,255N_AN_AN_AN_A
6H3311N_AN_A1.21N_AN_A1.13
7H4311N_AN_A1.21N_AN_A1.13
8H5311N_AN_A1.21N_AN_A1.13
9H8513N_AN_A3.48N_AN_A3.80
10H6412N_AN_A3.555N_AN_A3.37
11H7412N_AN_A3.805N_AN_A3.50
12H119N_AN_A4.78N_AN_A4.38
13H2210N_AN_A4.81N_AN_A4.38

Mass Spectra related

HMDB_MASS_SPEC: HMDB01881||

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:aci; bbu; bfs; blo; bme; bth; cal; cgb; cvi; daga; dame; dbmo; dcgr; dcin; ddha; ddpo; dfru; dkla; dkwa; dmgr; dncr; dsba; dsmi; dspd; dtni; dyli; eca; ecc; ece; ecj; eco; ecs; ecsi; ehi; elco; etae; fnu; gox; hsa; lac; map; mmu; msu; rno; rpa; sce; sec; sfl; sfx; spt; ssn; stm; stt; sty; yps; aba; bfr; bta; cpf; cpr; eci; ecp; ecsv; emte; esja; espu; fal; ko; pat; ptr; reh; ret; rpb; sbo; sdy; ssc; sus; xla; xtr; afer243159; anae240017; anthra; babo262698; bant260779; bant261594; bcer1396; bcer226900; bfra295405; bhal86665; bjap224911; blon206672; bmel29459; bmel359391; bpse28450; bsui204722; bthe226186; cjej192222; cjej195099; cpel335992; cper1502; ctet212717; daro159087; ecar218491; ecol199310; ecol83334-1; ecoo157; efae226185; fnuc190304; gmet269799; goxy290633; hinf281310; hinf71421; hmar272569; laci272621; lmon265669; lpla220668; mace188937; meta; mmaz192952; msme246196; mxan246197; nfar247156; nmul323848; nwin323098; oihe182710; pacn267747; parc259536; pcar338963; pflu205922; pmar74546; psp117; ptor263820; rpal258594; rrub269796; rsph272943; sboy300268; sdys300267; selo1140; sent209261; sent295319; sent321314; sent90370; sfle198214; shigella; smel382; spne1313; spne170187; spom246200; ssp1131-1; styp99287; tcru317025; tden243275; tden326298; tmar2336; tvol50339; vvul196600; xaxo190486; ypes187410; ypes229193; ypes632; ypse273123; apl; cfa; ecv; gga; rde; sen; sfv; spu; tet; ypi
Location:Fridge C UW Box 1 F6
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;hmdb
Similar Structure:|cq_01750||cq_01754|
Comments: