Standard Compound Records

Database Entry: cq_01320

2D-Structure

3D-Structure

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Basic Information

Name:Styrene oxide
Synonyms:Styrene oxide;(Epoxyethyl)benzene;1,2-Epoxy-1-phenylethane;1,2-Epoxyethylbenzene;1-Phenyl-1,2-epoxyethane;1-Phenyloxirane;2-Phenyloxirane;5-17-01-00577 (Beilstein Handbook Reference);62497-63-6;67253-49-0;96-09-3;AI3-18151;BRN 0108582;Benzene, (1,2-epoxyethyl)-;Benzene, (epoxyethyl)-;CCRIS 1268;EINECS 202-476-7;EP-182;Epoxyethyl benzene;Epoxyethylbenzene;Epoxystyrene;Fenyloxiran [Czech];HSDB 2646;NCI-C54977;NSC 637;Oxirane, phenyl-;Phenethylene oxide;Phenyl oxirane;Phenylethylene oxide;Phenyloxirane;STYRENE-7,8-OXIDE;Styrene 7,8-oxide;Styrene epoxide;Styryl oxide;2-phenyloxirane
Molecular Weight:120.14852
Formula:C8H8O
CAS:62497-63-6;67253-49-0;96-09-3
Isomeric SMILES:C1C(O1)C2=CC=CC=C2
Canonical SMILES:C1C(O1)C2=CC=CC=C2
InChI:InChI=1/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1
Experimental Water Solubility:3000 mg/L [LAPKIN,M (1965)]
Predicted Water Solubility:1.26 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.61 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.72 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02083
PubChem SID:150328
PubChem CID:7276
ChemIDplus:000096093
CHEBI:17907
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0037|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00401 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C310711,12,111128.5N_AN_A125.6
2C311810,13,222128.5N_AN_A128.5
3C312810,14,332128.5N_AN_A128.5
4C313911,15,444125.0N_AN_A128.1
5C314912,15,554125.0N_AN_A128.1
6C2161117,9,6,76650.9N_AN_A50.8
7C4151013,14,1777137.5N_AN_A138.0
8C3171216,15,9,88857.9N_AN_A52.1
9O9616,1799N_AN_AN_AN_A
10H6416N_AN_A2.705N_AN_AN_A
11H7416N_AN_A2.955N_AN_AN_A
12H8517N_AN_A3.83N_AN_AN_A
13H1110N_AN_A7.37N_AN_AN_A
14H2211N_AN_A7.25N_AN_AN_A
15H3212N_AN_A7.25N_AN_AN_A
16H4313N_AN_A7.32N_AN_AN_A
17H5314N_AN_A7.32N_AN_AN_A

Mass Spectra related

C12N14 Mass data:120.057514879
C13N14 Mass data:128.084353581
C12N15 Mass data:120.057514879
C13N15 Mass data:128.084353581

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 2 I4
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:|cq_15336|
Comments: