Standard Compound Records

Database Entry: cq_03454

2D-Structure

3D-Structure

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Basic Information

Name:3-Butyn-1-ol
Synonyms:3-Butyn-1-ol;1-Butyn-4-ol;2-Hydroxyethylacetylene;3-BUTYN-1-OL;3-Butyne-1-ol;3-Butynol;3-Butynyl alcohol;4-01-00-02219 (Beilstein Handbook Reference);4-Hydroxy-1-butyne;927-74-2;AI3-25453;BRN 0773710;But-3-yn-1-ol;EINECS 213-161-9;NSC 9708;but-3-yn-1-ol
Molecular Weight:70.08984
Formula:C4H6O
CAS:927-74-2
Isomeric SMILES:C#CCCO
Canonical SMILES:C#CCCO
InChI:InChI=1/C4H6O/c1-2-3-4-5/h1,5H,3-4H2
Experimental Water Solubility:
Predicted Water Solubility:4.74E+005 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.07 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06146
PubChem SID:156905
PubChem CID:13566
ChemIDplus:000927742
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|2_hydroxyethylacetylene|

NMR related

MMCD Experimental_NMR: expnmr_00480 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C21087,11,3,44460.7N_AN_A60.7
2O7510,155N_AN_AN_AN_A
3C211910,9,5,63325.3N_AN_A22.9
4C49711,82286.1N_AN_A80.7
5C3869,21169.7N_AN_A70.5
6H3310N_AN_A3.7N_AN_AN_A
7H4310N_AN_A3.7N_AN_AN_A
8H5411N_AN_A2.22N_AN_AN_A
9H6411N_AN_A2.22N_AN_AN_A
10H117N_AN_A4.78N_AN_AN_A
11H228N_AN_A1.82N_AN_AN_A

Mass Spectra related

C12N14 Mass data:70.0418648147
C13N14 Mass data:74.0552841659
C12N15 Mass data:70.0418648147
C13N15 Mass data:74.0552841659

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 F3
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: