Standard Compound Records

Database Entry: cq_08513

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Myrtenal
Synonyms:Myrtenal;23727-16-4;7,7-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde;7,7-dimethylbicyclo[3.1.1]hept-3-ene-4-carboxaldehyde;(+)-Myrtenal;(1S)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxaldehyde;(1S)-Myrtenal;(1S,5R)-(+)-6,6-Dimethyl-2-norpinene-2-carboxaldehyde;(1S,5R)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxaldehyde;d-Myrtenal
Molecular Weight:150.21756
Formula:C10H14O
CAS:23727-16-4
Isomeric SMILES:CC1(C2CC=C(C1C2)C=O)C
Canonical SMILES:CC1(C2CC=C(C1C2)C=O)C
InChI:InChI=1/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.88 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C11939
PubChem SID:718075
PubChem CID:61130
ChemIDplus:023727164
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0632|
BMRB ID:|1R_myrtenal|

NMR related

MMCD Experimental_NMR: expnmr_00557 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3231525,22,18,139938.2N_AN_AN_A
2C4251723,24,19,20101041.3N_AN_AN_A
3C2221423,24,11,125531.1N_AN_AN_A
4C4181123,16,1777144.5N_AN_AN_A
5C3241625,22,21,148840.9N_AN_AN_A
6C1191225,3,4,51124.9N_AN_AN_A
7C1201225,6,7,82124.9N_AN_AN_A
8C316918,15,166193.0N_AN_AN_A
9C2211324,17,9,104430.1N_AN_AN_A
10C3171018,21,233145.5N_AN_AN_A
11O158161111N_AN_AN_AN_A
12H13623N_AN_A2.62N_AN_AN_A
13H11522N_AN_A1.795N_AN_AN_A
14H12522N_AN_A2.045N_AN_AN_A
15H14724N_AN_A1.97N_AN_AN_A
16H3319N_AN_A1.11N_AN_AN_A
17H4319N_AN_A1.11N_AN_AN_A
18H5319N_AN_A1.11N_AN_AN_A
19H6320N_AN_A1.11N_AN_AN_A
20H7320N_AN_A1.11N_AN_AN_A
21H8320N_AN_A1.11N_AN_AN_A
22H9421N_AN_A1.795N_AN_AN_A
23H10421N_AN_A2.045N_AN_AN_A
24H1116N_AN_A9.68N_AN_AN_A
25H2217N_AN_A6.54N_AN_AN_A

Mass Spectra related

C12N14 Mass data:150.104465071
C13N14 Mass data:160.138013449
C12N15 Mass data:150.104465071
C13N15 Mass data:160.138013449

Miscellanea

Order_Status:DONE
Organism:aci; ana; ath; bbr; bfs; bja; bld; bli; bma; bps; bth; cac; cgb; cgl; cps; daga; dar; dme; dmgr; dps; dsmi; dvu; eca; ecc; ece; ecj; eco; ecs; efa; ehi; gox; gvi; hsa; lin; lla; lmf; lmo; map; mbo; mma; mmu; mtc; mtu; par; pgi; pha; plu; pmu; ppu; psp; rso; rsp; sec; sfl; sfx; sme; son; spt; stm; stt; sty; tte; vch; pa; vvu; vvy; ype; ypk; ypm; yps; azo; bfr; bpm; bta; bte; bxe; cel; chu; dcbr; dcin; dde; ddpo; dfru; dtni; dyli; esja; espu; gfo; hch; hin; ko; lwe; mav; msm; osa; pca; pen; ptr; reh; ret; rfr; rha; sab; tbr; vpa; xla; afm; bay; bbt; bml; bmn; bmv; bpd; bra; cfa; cmi; gga; llm; mbb; pap; rde; shn; spu
Location:Fridge C UW Box 6 C3
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: