Standard Compound Records

Database Entry: cq_03368

2D-Structure

3D-Structure

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Basic Information

Name:2-Propyn-1-ol;Prop-2-yn-1-ol;Prop-2-yne-1-ol;Prop-2-in-1-ol;1-Hydroxy-2-propyne;1-Propyn-3-ol;1-Propyn-3-yl alcohol;2-Propynol;2-Propynyl alcohol;3-Hydroxy-1-propyne;3-Propynol;Ethynylcarbinol;NA 1986;Propargyl alcohol;Propynyl alcohol
Synonyms:2-Propyn-1-ol;Prop-2-yn-1-ol;Prop-2-yne-1-ol;Prop-2-in-1-ol;1-Hydroxy-2-propyne;1-Propyn-3-ol;1-Propyn-3-yl alcohol;2-Propynol;2-Propynyl alcohol;3-Hydroxy-1-propyne;3-Propynol;Ethynylcarbinol;NA 1986;Propargyl alcohol;Propynyl alcohol;107-19-7;4-01-00-02214 (Beilstein Handbook Reference);AI3-24359;Acetylene carbinol;Acetylenylcarbinol;Agrisynth PA;BRN 0506003;CCRIS 6781;EINECS 203-471-2;Ethynyl carbinol;HSDB 6054;Methanol, ethynyl-;NA1986;NSC 8804;PROPARGYL ALCOHOL;Propargyl alcohol [NA1986] [Flammable liquid];Propiolic alcohol;RCRA waste no. P102;RCRA waste number P102;prop-2-yn-1-ol
Molecular Weight:56.06326
Formula:C3H4O
CAS:107-19-7
Isomeric SMILES:C#CCO
Canonical SMILES:C#CCO
InChI:InChI=1/C3H4O/c1-2-3-4/h1,4H,3H2
Experimental Water Solubility:1E+006 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:1.86 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.38 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.70 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C05986
PubChem SID:150962
PubChem CID:7859
ChemIDplus:000107197
CHEBI:28905
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|2_propyn_1_ol|

NMR related

MMCD Experimental_NMR: expnmr_00481 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2875,7,3,43353.3N_AN_A50.4
2O548,144N_AN_AN_AN_A
3C4768,62278.7N_AN_A82.0
4C3657,21176.4N_AN_A73.8
5H338N_AN_A4.27N_AN_AN_A
6H438N_AN_A4.27N_AN_AN_A
7H115N_AN_A2.0N_AN_AN_A
8H226N_AN_A2.51N_AN_AN_A

Mass Spectra related

C12N14 Mass data:56.0262147505
C13N14 Mass data:59.0362792639
C12N15 Mass data:56.0262147505
C13N15 Mass data:59.0362792639

Miscellanea

Order_Status:DONE
Organism:bja; dar; dpyo; gox; map; mca; pae; pfl; ppu; rba; rsp; sil; sme; xcv; azo; bxe; gbe; hne; ko; msm; rde; reu; rpc; xcb; xcc; apl; bbt; bra; mfa; mpt; rpe; sen
Location:Fridge C UW Box 4 E2
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: