Standard Compound Records

Database Entry: cq_06569

2D-Structure

3D-Structure

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Basic Information

Name:gamma-Terpinene
Synonyms:gamma-Terpinene;1,4-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-;1,4-Cyclohexadiene, 1-methyl-4-isopropyl-;1-Methyl-4-(1-methylethyl)-1,4-cyclohexadiene;1-Methyl-4-isopropylcyclohexadiene-1,4;4-Isopropyl-1-methyl-1,4-cyclohexadiene;99-85-4;AI3-26468;Crithmene;EINECS 202-794-6;FEMA No. 3559;GAMMA-TERPINENE;Moslene;NSC 21448;TERPINENE, ALPHA;gamma-Terpinen;gamma-Terpinene (natural);p-Mentha-1,4-diene;1-isopropyl-4-methyl-cyclohexa-1,4-diene;1-methyl-4-propan-2-yl-cyclohexa-1,4-diene;.gamma.-terpinene;1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene;1, 4-Cyclohexadiene, 1-methyl-4-isopropyl-;1-isopropyl-4-methylcyclohexa-1,4-diene;1, 4-Cyclohexadiene, 1-methyl-4- (1-methylethyl)-;.gamma.-terpinen;1,4-p-Menthadiene;1-Methyl-4-isopropyl-1,4-cyclohexadiene;«gamma»-terpinen;Gamma terpinene;1, 4-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-;1-Isopropyl-4-methyl-1,4-cyclohexadiene;Terpinene, α1-isopropyl-4-methyl-1,4-cyclohexadiene (ACD/Name 4.0);«gamma»-terpinene
Molecular Weight:136.23404
Formula:C10H16
CAS:99-85-4
Isomeric SMILES:CC1=CCC(=CC1)C(C)C
Canonical SMILES:CC1=CCC(=CC1)C(C)C
InChI:InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3
Experimental Water Solubility:0.00868 mg/mL at 22 oC [LI,J & PERDUE,EM (1995)]
Predicted Water Solubility:0.53 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.50 [LI,J & PERDUE,EM (1995)]
Predicted LogP(octanol-water):3.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C09900
PubChem SID:150532
PubChem CID:7461
ChemIDplus:000099854
CHEBI:10577
HMDB:|HMDB05806|
PDB Component ID:
MetaCyc ID:|CPD-8736|
UM-BBD ID:
BMRB ID:|gamma_terpinene|

NMR related

MMCD Experimental_NMR: expnmr_00788 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4201126,23,181010140.5N_AN_A140.6
2C3261620,24,25,168834.5N_AN_A34.8
3C2231420,17,8,96632.2N_AN_A27.8
4C318920,22,277116.5N_AN_A116.3
5C1241526,10,11,121121.9N_AN_A21.4
6C1251526,13,14,152121.9N_AN_A21.4
7C317823,19,144121.5N_AN_A119.1
8C2221318,19,6,75537.8N_AN_A31.9
9C4191017,22,2199131.5N_AN_A131.1
10C1211219,3,4,53323.2N_AN_A23.0
11H16726N_AN_A2.52N_AN_AN_A
12H8523N_AN_A2.63N_AN_AN_A
13H9523N_AN_A2.63N_AN_AN_A
14H10624N_AN_A1.11N_AN_AN_A
15H11624N_AN_A1.11N_AN_AN_A
16H12624N_AN_A1.11N_AN_AN_A
17H13625N_AN_A1.11N_AN_AN_A
18H14625N_AN_A1.11N_AN_AN_A
19H15625N_AN_A1.11N_AN_AN_A
20H6422N_AN_A2.63N_AN_AN_A
21H7422N_AN_A2.63N_AN_AN_A
22H3321N_AN_A1.71N_AN_AN_A
23H4321N_AN_A1.71N_AN_AN_A
24H5321N_AN_A1.71N_AN_AN_A
25H2218N_AN_A5.135N_AN_AN_A
26H1117N_AN_A5.16N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB05806||

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:hsa
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: