Standard Compound Records

Database Entry: cq_08498

2D-Structure

3D-Structure

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Basic Information

Name:Perillic acid
Synonyms:Perillic acid;4-Isopropenylcyclohex-1-enecarboxylic acid;7694-45-3;EINECS 231-709-5;4-isopropenylcyclohexene-1-carboxylic acid;4-prop-1-en-2-ylcyclohexene-1-carboxylic acid;4-(1-methylethenyl)cyclohexene-1-carboxylic acid
Molecular Weight:166.21696
Formula:C10H14O2
CAS:7694-45-3
Isomeric SMILES:CC(=C)C1CCC(=CC1)C(=O)O
Canonical SMILES:CC(=C)C1CCC(=CC1)C(=O)O
InChI:InChI=1/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.01 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.30 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C11924
PubChem SID:670005
PubChem CID:1256
ChemIDplus:007694453
CHEBI:
HMDB:|HMDB04586|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0667|
BMRB ID:|s_perillic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00712 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2241825,20,10,116623.1N_AN_AN_A
2C2251924,26,12,134427.8N_AN_AN_A
3C3262025,23,21,148842.0N_AN_AN_A
4C2231726,19,8,93330.8N_AN_AN_A
5C3191323,20,455141.0N_AN_AN_A
6C4201424,19,1899127.5N_AN_AN_A
7C4181220,16,151010171.5N_AN_AN_A
8O161018,11111N_AN_AN_AN_A
9O159181211N_AN_AN_AN_A
10C4211526,22,1777149.0N_AN_AN_A
11C1221621,5,6,72221.5N_AN_AN_A
12C2171121,2,311107.5N_AN_AN_A
13H10624N_AN_A1.91N_AN_AN_A
14H11624N_AN_A2.01N_AN_AN_A
15H12725N_AN_A1.525N_AN_AN_A
16H13725N_AN_A1.775N_AN_AN_A
17H14826N_AN_A2.33N_AN_AN_A
18H8523N_AN_A1.835N_AN_AN_A
19H9523N_AN_A2.085N_AN_AN_A
20H5422N_AN_A1.71N_AN_AN_A
21H6422N_AN_A1.71N_AN_AN_A
22H7422N_AN_A1.71N_AN_AN_A
23H4319N_AN_A7.0N_AN_AN_A
24H1116N_AN_A12.55N_AN_AN_A
25H2217N_AN_A4.625N_AN_AN_A
26H3217N_AN_A4.875N_AN_AN_A

Mass Spectra related

C12N14 Mass data:166.099379694
C13N14 Mass data:176.132928072
C12N15 Mass data:166.099379694
C13N15 Mass data:176.132928072

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; 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; chy; cjk; cme; cne; cpe; cps; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddp; dfru; dkla; 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; gsu; gvi; hal; hma; hsa; ilo; lic; lil; lpf; lp; lpn; lpp; lxx; mac; map; mba; mbo; mle; mlo; mma; mmu; mpa; mpe; msu; mtc; mtu; nfa; noc; nph; 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; sth; st; syc; syn; syw; tac; tbr; tcr; tde; tfu; tth; ttj; tvo; vch; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; yps; aau; abo; aeh; aha; ape; azo; bmf; bpm; bte; btl; bxe; chu; dde; ddpo; eci; ecsv; emte; esja; espu; fal; fra; ftf; gbe; gfo; gme; hch; hne; ko; lma; lpl; mav; mes; msm; nca; osa; pat; pca; pen; pfo; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; saa; sab; sbo; she; shm; sru; ssn; sto; syd; sye; syf; syg; xla; xtr; aba; afm; ani; aor; bam; bay; bbt; bch; bcn; bml; bmn; bmv; bra; cbo; ccv; cdf; cfa; cha; ckl; cmi; csa; dsy; fps; ftl; jan; maq; mbb; mmc; mpt; mxa; nar; nha; nmc; pap; pau; pcr; pic; pin; rpd; rpe; rxy; sal; sao; sat; saz; sbl; sdn; sen; sfr; shn; shw; sit; slo; spu; syr; syx; vco; xom
Location:Fridge C UW Box 6 C5
Isomer:
Salt:
Data Source:kegg;um-bbd;hmdb
Similar Structure:
Comments: