Standard Compound Records

Database Entry: cq_08512

2D-Structure

3D-Structure

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Basic Information

Name:Myrtenol
Synonyms:Myrtenol;(-)-Pin-2-ene-10-ol;111957-74-5;19250-18-1;2-Hydroxymethyl-6,6-dimethylbicyclo(3.1.1)hept-2-ene;2-PINEN-10-OL;515-00-4;6,6-Dimethyl-2-hydroxymethylbicyclo(3.1.1)hept-2-ene;6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-methanol;Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-;EINECS 208-193-5;FEMA No. 3439;(7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methanol;()-Myrtenol;6,6-Dimethyl-2-(hydroxymethyl)bicyclo[3.1.1]hept-2-ene;6,6-Dimethyl-2-oxymethylbicyclo[3.1.1]hept-2-ene;6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-methanol;alpha-Pinene-10-ol
Molecular Weight:152.23344
Formula:C10H16O
CAS:111957-74-5;19250-18-1;515-00-4
Isomeric SMILES:CC1(C2CC=C(C1C2)CO)C
Canonical SMILES:CC1(C2CC=C(C1C2)CO)C
InChI:InChI=1/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:427 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):3.22 [GRIFFIN,S ET AL. (1999)]
Predicted LogP(octanol-water):2.20 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C11938
PubChem SID:153869
PubChem CID:10582
ChemIDplus:000515004
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0630|
BMRB ID:|myrtenol|

NMR related

MMCD Experimental_NMR: expnmr_00578 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3251627,24,19,159942.7N_AN_A43.33
2C4271825,26,20,21101041.8N_AN_A37.94
3C2241525,26,13,145531.6N_AN_A31.60
4C4191125,22,1877139.5N_AN_A147.76
5C3261727,24,23,168841.2N_AN_A40.88
6C1201227,3,4,51125.2N_AN_A26.12
7C1211227,6,7,82125.2N_AN_A21.10
8C2221319,17,9,106664.8N_AN_A65.99
9C2231426,18,11,124430.6N_AN_A31.11
10C3181019,23,233122.5N_AN_A117.90
11O17922,11111N_AN_AN_AN_A
12H15725N_AN_A2.62N_AN_AN_A
13H13624N_AN_A1.795N_AN_AN_A
14H14624N_AN_A2.045N_AN_AN_A
15H16826N_AN_A1.97N_AN_AN_A
16H3320N_AN_A1.11N_AN_AN_A
17H4320N_AN_A1.11N_AN_AN_A
18H5320N_AN_A1.11N_AN_AN_A
19H6321N_AN_A1.11N_AN_AN_A
20H7321N_AN_A1.11N_AN_AN_A
21H8321N_AN_A1.11N_AN_AN_A
22H9422N_AN_A4.2N_AN_AN_A
23H10422N_AN_A4.2N_AN_AN_A
24H11523N_AN_A1.795N_AN_AN_A
25H12523N_AN_A2.045N_AN_AN_A
26H2218N_AN_A5.575N_AN_AN_A
27H1117N_AN_A5.56N_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 C4
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: