Standard Compound Records

Database Entry: cq_03419

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Terpinolene
Synonyms:Terpinolene;1,4(8)-Terpadiene;1,4(8)-p-Menthadiene;1-Methyl-4-(1-methylethylidene)cyclohexene;1-Methyl-4-isopropylidene-1-cyclohexene;4-Isopropylidene-1-methylcyclohexene;586-62-9;69073-38-7;AI3-24378;Cyclohexene, 1-methyl-4-(1-methylethylidene)-;Cyclohexene, 3-methyl-6-(1-methylethylidene)- (9CI);EINECS 209-578-0;FEMA No. 3046;FEMA Number 3046;HSDB 5702;Isoterpinene;Nofmer TP;TERPINOLENE;Tereben;Terpinolen;Terpinolene [UN2541] [Flammable liquid];UN2541;p-Menth-1,4(8)-diene;p-Mentha-1,4(8)-diene;4-isopropylidene-1-methyl-cyclohexene;1-methyl-4-propan-2-ylidene-cyclohexene
Molecular Weight:136.23404
Formula:C10H16
CAS:586-62-9;69073-38-7
Isomeric SMILES:CC1=CCC(=C(C)C)CC1
Canonical SMILES:CC1=CCC(=C(C)C)CC1
InChI:InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
Experimental Water Solubility:9.5 mg/L [LI,J & PERDUE,EM (1995)]
Predicted Water Solubility:1.39 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.47 [LI,J & PERDUE,EM (1995)]
Predicted LogP(octanol-water):3.82 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06075
PubChem SID:154770
PubChem CID:11463
ChemIDplus:000586629
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-4890|
UM-BBD ID:
BMRB ID:|terpinolene|

NMR related

MMCD Experimental_NMR: expnmr_00528 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4201018,26,241010126.0N_AN_AN_A
2C418820,21,2288125.5N_AN_AN_A
3C2261520,25,15,167728.1N_AN_AN_A
4C2241320,17,11,126630.2N_AN_AN_A
5C1211118,2,3,41119.5N_AN_AN_A
6C1221118,5,6,72119.5N_AN_AN_A
7C2251426,19,13,145531.7N_AN_AN_A
8C317724,19,144120.5N_AN_AN_A
9C419925,17,2399132.0N_AN_AN_A
10C1231219,8,9,103323.2N_AN_AN_A
11H15626N_AN_A2.0N_AN_AN_A
12H16626N_AN_A2.0N_AN_AN_A
13H11424N_AN_A2.63N_AN_AN_A
14H12424N_AN_A2.63N_AN_AN_A
15H2221N_AN_A1.71N_AN_AN_A
16H3221N_AN_A1.71N_AN_AN_A
17H4221N_AN_A1.71N_AN_AN_A
18H5222N_AN_A1.71N_AN_AN_A
19H6222N_AN_A1.71N_AN_AN_A
20H7222N_AN_A1.71N_AN_AN_A
21H13525N_AN_A2.0N_AN_AN_A
22H14525N_AN_A2.0N_AN_AN_A
23H8323N_AN_A1.71N_AN_AN_A
24H9323N_AN_A1.71N_AN_AN_A
25H10323N_AN_A1.71N_AN_AN_A
26H1117N_AN_A5.21N_AN_AN_A

Mass Spectra related

C12N14 Mass data:136.125200514
C13N14 Mass data:146.158748892
C12N15 Mass data:136.125200514
C13N15 Mass data:146.158748892

Miscellanea

Order_Status:DONE
Organism:ath_tair
Location:Fridge C UW Box 4 F7
Isomer:
Salt:
Data Source:kegg;tair;biocyc
Similar Structure:
Comments: