Standard Compound Records

Database Entry: cq_01583

2D-Structure

3D-Structure

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Basic Information

Name:Perillyl aldehyde;Perillaldehyde
Synonyms:Perillyl aldehyde;Perillaldehyde;1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-;1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl-;21090-66-4;2111-75-3;4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde;4-Isopropenyl-1-cyclohexene-1-carboxaldehyde;4-Isopropenylcyclohex-1-enecarbaldehyde;6611-91-2;Dihydrocuminyl aldehyde;EINECS 218-302-8;FEMA No. 3557;NSC 138642;P-Mentha-1,8-dien-7-al;PERILLALDEHYDE;Perilla aldehyde;Perillal;Perillic aldehyde;p-Mentha-1,8-dien-7-al (natural);para-Mentha-1,8-dien-7-al;4-isopropenylcyclohexene-1-carbaldehyde;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde;4-(1-methylethenyl)cyclohexene-1-carboxaldehyde;1,8-p-Menthadien-7-al;DL-perillaldehyde(for perfumery)
Molecular Weight:150.21756
Formula:C10H14O
CAS:21090-66-4;2111-75-3;6611-91-2
Isomeric SMILES:CC(=C)C1CCC(=CC1)C=O
Canonical SMILES:CC(=C)C1CCC(=CC1)C=O
InChI:InChI=1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:247 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.34 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02576
PubChem SID:159683
PubChem CID:16441
ChemIDplus:002111753
CHEBI:15421
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0666|
BMRB ID:|s_perillaldehyde|

NMR related

MMCD Experimental_NMR: expnmr_00450 || expnmr_00652 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3251924,22,20,14101042.0N_AN_AN_A
2C2241825,23,12,136627.9N_AN_AN_A
3C2221625,18,8,95530.9N_AN_AN_A
4C4201425,21,1688149.0N_AN_AN_A
5C2231724,19,10,114420.5N_AN_AN_A
6C3181222,19,433145.5N_AN_AN_A
7C1211520,5,6,72221.5N_AN_AN_A
8C2161020,1,211107.5N_AN_AN_A
9C4191323,18,1799141.5N_AN_AN_A
10C3171119,15,377193.0N_AN_AN_A
11O159171111N_AN_AN_AN_A
12H14825N_AN_A2.33N_AN_AN_A
13H12724N_AN_A1.525N_AN_AN_A
14H13724N_AN_A1.775N_AN_AN_A
15H8522N_AN_A1.835N_AN_AN_A
16H9522N_AN_A2.085N_AN_AN_A
17H10623N_AN_A1.91N_AN_AN_A
18H11623N_AN_A2.01N_AN_AN_A
19H5421N_AN_A1.71N_AN_AN_A
20H6421N_AN_A1.71N_AN_AN_A
21H7421N_AN_A1.71N_AN_AN_A
22H4318N_AN_A6.54N_AN_AN_A
23H1116N_AN_A4.625N_AN_AN_A
24H2116N_AN_A4.875N_AN_AN_A
25H3217N_AN_A9.68N_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:aae; aci; ago; ana; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; btk; bur; cal; ccr; cdi; cef; cel; cgb; cgl; cjk; cme; cne; cpe; cps; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; d; la; dkwa; dme; dmgr; dncr; dps; dra; dre; dsba; dsmi; dspd; dtni; dyli; eath; eba; ebna; ece; ecj; eco; ecs; ecsi; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; ftu; gga; gka; gox; gvi; hal; hma; hsa; ilo; lic; lil; lpf; lpl; lpn; lpp; lx; mac; map; mba; mbo; mle; mlo; mma; mmu; mpa; mpe; msu; mtc; mtu; nfa; noc; nwi; oih; pae; pai; par; pfl; pha; plu; pmt; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; sac; sai; sam; sar; sas; sau; sav; sce; sco; sep; ser; sfl; sfx; sha; sil; sma; sme; son; spo; sso; ssp; syc; syn; syw; tac; tbr; tc; tde; tfu; tth; ttj; tvo; vch; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; yps; aau; abo; aeh; aha; azo; bmf; bpm; bte; bxe; chu; dde; dkla; ecsv; emte; esja; espu; fal; fra; ftf; gbe; gfo; hch; ko; lma; lxx; mav; mes; msm; nca; nph; osa; pat; pca; pen; pfo; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; saa; sab; sbo; she; shm; sru; ssn; syd; sye; syf; syg; tcr; xla; xtr; aba; afm; ani; aor; bam; bay; bbt; bch; bcn; bml; bmn; bmv; bra; cbo; cdf; cfa; ckl; csa; dsy; fps; ftl; jan; maq; mbb; mmc; mpt; mxa; nar; nha; pap; pau; pcr; pic; pin; rpe; rxy; sal; sao; sat; saz; sbl; sdn; sen; sfr; shn; shw; sit; slo; spu; syr; syx; vco; xom
Location:Fridge C UW Box 3 C3
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: