Standard Compound Records

Database Entry: cq_01673

2D-Structure

3D-Structure

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Basic Information

Name:alpha-Pinene-oxide
Synonyms:alpha-Pinene-oxide;72936-74-4;C02759
Molecular Weight:152.23344
Formula:C10H16O
CAS:72936-74-4
Isomeric SMILES:CC1([C@H]2C[C@@H]1C3(C(C2)O3)C)C
Canonical SMILES:CC1(C2CC1C3(C(C2)O3)C)C
InChI:InChI=1/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8-,10+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.09 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.77 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02759
PubChem SID:5716
PubChem CID:439800
ChemIDplus:
CHEBI:29060
HMDB:|HMDB03667|
PDB Component ID:
MetaCyc ID:|ALPHA-PINENE-OXIDE|
UM-BBD ID:
BMRB ID:|alpha_pinene_oxide|

NMR related

MMCD Experimental_NMR: expnmr_00515 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3251526,27,22,167748.0N_AN_AN_A
2C4261625,23,17,18101070.5N_AN_AN_A
3C4271725,24,19,209939.4N_AN_AN_A
4C2221225,24,12,134425.8N_AN_AN_A
5C3231326,17,21,148864.5N_AN_AN_A
6O17826,231111N_AN_AN_AN_A
7C118926,1,2,33318.8N_AN_AN_A
8C3241427,22,21,156639.4N_AN_AN_A
9C1191027,4,5,61124.8N_AN_AN_A
10C1201027,7,8,92124.8N_AN_AN_A
11C2211123,24,10,115530.7N_AN_AN_A
12H16725N_AN_A1.73N_AN_AN_A
13H12422N_AN_A1.235N_AN_AN_A
14H13422N_AN_A1.485N_AN_AN_A
15H14523N_AN_A2.86N_AN_AN_A
16H1118N_AN_A1.31N_AN_AN_A
17H2118N_AN_A1.31N_AN_AN_A
18H3118N_AN_A1.31N_AN_AN_A
19H15624N_AN_A1.42N_AN_AN_A
20H4219N_AN_A1.11N_AN_AN_A
21H5219N_AN_A1.11N_AN_AN_A
22H6219N_AN_A1.11N_AN_AN_A
23H7220N_AN_A1.11N_AN_AN_A
24H8220N_AN_A1.11N_AN_AN_A
25H9220N_AN_A1.11N_AN_AN_A
26H10321N_AN_A1.48N_AN_AN_A
27H11321N_AN_A1.58N_AN_AN_A

Mass Spectra related

C12N14 Mass data:152.120115136
C13N14 Mass data:162.153663514
C12N15 Mass data:152.120115136
C13N15 Mass data:162.153663514

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; baa; ban; bat; bba; bca; bcl; bcz; bja; bma; bme; bps; btk; cgb; cgl; cme; dar; ddha; dfru; dkla; dmgr; dncr; dtan; dyli; eath; egma; egra; ehvu; eles; emtr; epta; esbi; esof; estu; etae; evvi; ezma; map; mbo; mlo; mtc; mtu; nfa; pha; psp; rba; rsp; sco; sep; ser; sma; sme; ssp; tfu; tth; zmo; aau; abo; aha; aph; azo; bmf; bpm; bte; bxe; chu; ech; ecp; emte; fal; fra; fth; hch; hne; hso; ko; mav; msm; rde; reh; ret; reu; rha; rle; rme; saa; sab; afm; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbd; dno; ftw; mfa; mms; ots; sen; ypi; hsa
Location:Fridge C UW Box 3 E4
Isomer:
Salt:
Data Source:kegg;biocyc;hmdb
Similar Structure:|cq_19705|
Comments: