Standard Compound Records

Database Entry: cq_08515

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Pinocarveol
Synonyms:Pinocarveol;5947-36-4;C11941;6,6-dimethyl-2-methylene-norpinan-3-ol;6,6-dimethyl-2-methylidene-norpinan-3-ol
Molecular Weight:152.23344
Formula:C10H16O
CAS:5947-36-4
Isomeric SMILES:CC1(C2CC1C(=C)C(C2)O)C
Canonical SMILES:CC1(C2CC1C(=C)C(C2)O)C
InChI:InChI=1/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):

Biology and Chemistry related

KEGG Compound ID:C11941
PubChem SID:14102
PubChem CID:102667
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0629|
BMRB ID:|pinocarveol|

NMR related

MMCD Experimental_NMR: expnmr_00584 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3251627,23,19,158846.7N_AN_AN_A
2C4271825,26,20,21101041.8N_AN_AN_A
3C2231425,26,12,134431.6N_AN_AN_A
4C4191125,18,2466148.5N_AN_AN_A
5C3261727,23,22,167737.4N_AN_AN_A
6C1201227,4,5,62225.2N_AN_AN_A
7C1211227,7,8,93225.2N_AN_AN_A
8C2181019,2,311109.0N_AN_AN_A
9C2221326,24,10,115539.2N_AN_AN_A
10C3241519,22,17,149975.7N_AN_AN_A
11O17924,11111N_AN_AN_AN_A
12H15725N_AN_A2.62N_AN_AN_A
13H12523N_AN_A1.795N_AN_AN_A
14H13523N_AN_A2.045N_AN_AN_A
15H16826N_AN_A1.93N_AN_AN_A
16H4320N_AN_A1.11N_AN_AN_A
17H5320N_AN_A1.11N_AN_AN_A
18H6320N_AN_A1.11N_AN_AN_A
19H7321N_AN_A1.11N_AN_AN_A
20H8321N_AN_A1.11N_AN_AN_A
21H9321N_AN_A1.11N_AN_AN_A
22H10422N_AN_A1.315N_AN_AN_A
23H11422N_AN_A1.565N_AN_AN_A
24H14624N_AN_A3.9N_AN_AN_A
25H2218N_AN_A4.96N_AN_AN_A
26H3218N_AN_A5.01N_AN_AN_A
27H1117N_AN_A4.14N_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; ana; atc; ath; atu; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bja; bld; bli; bma; bmb; bme; bms; bpe; bps; bsu; bth; btk; cac; ccr; cef; cel; cgb; cgl; cjk; cme; cne; cps; daga; dame; dar; dbmo; dcbr; dcin; dcnb; ddha; ddi; ddpo; dfru; dme; dmgr; dncr; dps; dsmi; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; ftu; gox; gvi; hsa; lin; lla; lmf; lmo; map; mbo; mca; mle; mlo; mma; mmu; mpa; mtc; mtu; nfa; nph; oih; pae; par; pgi; pha; plu; pmt; pmu; ppu; psp; rba; rpa; rso; rsp; sco; sec; sfl; sfx; sil; sma; sme; son; spa; spb; spo; spt; spz; stm; sto; stt; sty; syc; syn; syw; tbr; tcr; tfu; tte; vch; vpa; vvu; vvy; xac; xcb; xcc; xfa; xft; ype; ypk; ypm; yps; abo; azo; bfr; bmf; bpm; bta; bte; bxe; chu; dde; emte; esja; espu; fal; fra; ftf; fth; gfo; hch; hin; hwa; ko; lma; lsa; lsl; lwe; mav; msm; osa; pat; pca; pen; pol; ptr; rde; reh; ret; rfr; rha; rme; rpb; rpc; sab; sph; spi; spj; spk; syd; sye; syf; syg; xcv; xla; afm; aor; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbo; cfa; cmi; ftw; gga; llm; mbb; nar; pap; rpd; rpe; sen; sfv; shn; spu; syr; syx
Location:Fridge C UW Box 6 C2
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: