Standard Compound Records

Database Entry: cq_08031

2D-Structure

3D-Structure

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Basic Information

Name:(-)-alpha-Terpineol;(L)-alpha-Terpineol
Synonyms:(-)-alpha-Terpineol;(L)-alpha-Terpineol;10482-56-1;C11393;2-[(1S)-4-methyl-1-cyclohex-3-enyl]propan-2-ol
Molecular Weight:154.24932
Formula:C10H18O
CAS:10482-56-1
Isomeric SMILES:CC1=CC[C@H](CC1)C(C)(C)O
Canonical SMILES:CC1=CCC(CC1)C(C)(C)O
InChI:InChI=1/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:670 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):3.28 [GRIFFIN,S ET AL. (1999)]
Predicted LogP(octanol-water):3.17 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C11393
PubChem SID:13567
PubChem CID:443162
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-4887|
UM-BBD ID:
BMRB ID:|alpha_terpineol|

NMR related

MMCD Experimental_NMR: expnmr_00681 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3281727,25,29,189946.5N_AN_AN_A
2C2271628,26,16,177719.1N_AN_AN_A
3C2251428,20,12,136624.1N_AN_AN_A
4C2261527,21,14,155531.2N_AN_AN_A
5C3201025,21,244123.5N_AN_AN_A
6C4211126,20,2288134.0N_AN_AN_A
7C1221221,3,4,51123.1N_AN_AN_A
8C4291828,23,24,19101073.2N_AN_AN_A
9C1231329,6,7,82227.7N_AN_AN_A
10C1241329,9,10,113227.7N_AN_AN_A
11O19929,11111N_AN_AN_AN_A
12H18828N_AN_A1.71N_AN_AN_A
13H16727N_AN_A1.485N_AN_AN_A
14H17727N_AN_A1.735N_AN_AN_A
15H12525N_AN_A1.795N_AN_AN_A
16H13525N_AN_A2.045N_AN_AN_A
17H14626N_AN_A1.91N_AN_AN_A
18H15626N_AN_A2.01N_AN_AN_A
19H3322N_AN_A1.71N_AN_AN_A
20H4322N_AN_A1.71N_AN_AN_A
21H5322N_AN_A1.71N_AN_AN_A
22H6423N_AN_A1.26N_AN_AN_A
23H7423N_AN_A1.26N_AN_AN_A
24H8423N_AN_A1.26N_AN_AN_A
25H9424N_AN_A1.26N_AN_AN_A
26H10424N_AN_A1.26N_AN_AN_A
27H11424N_AN_A1.26N_AN_AN_A
28H2220N_AN_A5.37N_AN_AN_A
29H1119N_AN_A4.64N_AN_AN_A

Mass Spectra related

C12N14 Mass data:154.1357652
C13N14 Mass data:164.169313578
C12N15 Mass data:154.1357652
C13N15 Mass data:164.169313578

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 6 B7
Isomer:
Salt:
Data Source:kegg;tair;biocyc
Similar Structure:|cq_06571|
Comments: