Standard Compound Records

Database Entry: cq_05082

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Triacontan-1-ol;1-Triacontanol;Myricyl alcohol
Synonyms:Triacontan-1-ol;1-Triacontanol;Myricyl alcohol;593-50-0;67905-26-4;AI3-20480;EINECS 209-794-5;Melissyl alcohol;Myricyl alcohol (VAN);NSC 402492;NSC 405588;Triacontanol-1;Triacontyl alcohol;n-Triacontanol;triacontan-1-ol;triacontanyl alcohol
Molecular Weight:438.81268
Formula:C30H62O
CAS:593-50-0;67905-26-4
Isomeric SMILES:CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
Canonical SMILES:CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChI:InChI=1/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3
Experimental Water Solubility:
Predicted Water Solubility:5.45E-009 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):13.61 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C08392
PubChem SID:211134
PubChem CID:68972
ChemIDplus:000593500
CHEBI:28409
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-7877|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2916093,89,57,58171729.6N_AN_AN_A
2C2936291,92,61,62161629.6N_AN_AN_A
3C2926193,90,59,60151529.6N_AN_AN_A
4C2905992,88,55,56141429.6N_AN_AN_A
5C2875689,85,49,50191929.6N_AN_AN_A
6C2895891,87,53,54181829.6N_AN_AN_A
7C2855487,83,45,46202029.6N_AN_AN_A
8C2835285,81,41,42212129.6N_AN_AN_A
9C2815083,79,37,38222229.6N_AN_AN_A
10C2794881,77,33,34232329.6N_AN_AN_A
11C2774679,75,29,30242429.6N_AN_AN_A
12C2754477,73,25,26252529.6N_AN_AN_A
13C2734275,71,21,22262629.6N_AN_AN_A
14C2714073,69,17,18272729.6N_AN_AN_A
15C2693871,67,13,14282825.6N_AN_AN_A
16C2673669,65,9,10292932.2N_AN_AN_A
17C2885790,86,51,52131329.6N_AN_AN_A
18C2865588,84,47,48121229.6N_AN_AN_A
19C2845386,82,43,44111129.6N_AN_AN_A
20C2825184,80,39,40101029.6N_AN_AN_A
21C2653467,63,5,6303062.8N_AN_AN_A
22O633265,13131N_AN_AN_AN_A
23C2804982,78,35,369929.6N_AN_AN_A
24C2784780,76,31,328829.6N_AN_AN_A
25C2764578,74,27,287729.6N_AN_AN_A
26C2744376,72,23,246629.6N_AN_AN_A
27C2724174,70,19,205529.6N_AN_AN_A
28C2703972,68,15,164429.3N_AN_AN_A
29C2683770,66,11,123331.8N_AN_AN_A
30C2663568,64,7,82222.7N_AN_AN_A
31C1643366,2,3,41114.1N_AN_AN_A
32H572991N_AN_A1.26N_AN_AN_A
33H582991N_AN_A1.26N_AN_AN_A
34H613193N_AN_A1.26N_AN_AN_A
35H623193N_AN_A1.26N_AN_AN_A
36H593092N_AN_A1.26N_AN_AN_A
37H603092N_AN_A1.26N_AN_AN_A
38H552890N_AN_A1.26N_AN_AN_A
39H562890N_AN_A1.26N_AN_AN_A
40H492587N_AN_A1.26N_AN_AN_A
41H502587N_AN_A1.26N_AN_AN_A
42H532789N_AN_A1.26N_AN_AN_A
43H542789N_AN_A1.26N_AN_AN_A
44H452385N_AN_A1.26N_AN_AN_A
45H462385N_AN_A1.26N_AN_AN_A
46H412183N_AN_A1.26N_AN_AN_A
47H422183N_AN_A1.26N_AN_AN_A
48H371981N_AN_A1.26N_AN_AN_A
49H381981N_AN_A1.26N_AN_AN_A
50H331779N_AN_A1.26N_AN_AN_A
51H341779N_AN_A1.26N_AN_AN_A
52H291577N_AN_A1.26N_AN_AN_A
53H301577N_AN_A1.26N_AN_AN_A
54H251375N_AN_A1.26N_AN_AN_A
55H261375N_AN_A1.26N_AN_AN_A
56H211173N_AN_A1.26N_AN_AN_A
57H221173N_AN_A1.26N_AN_AN_A
58H17971N_AN_A1.29N_AN_AN_A
59H18971N_AN_A1.29N_AN_AN_A
60H13769N_AN_A1.29N_AN_AN_A
61H14769N_AN_A1.29N_AN_AN_A
62H9567N_AN_A1.48N_AN_AN_A
63H10567N_AN_A1.48N_AN_AN_A
64H512688N_AN_A1.26N_AN_AN_A
65H522688N_AN_A1.26N_AN_AN_A
66H472486N_AN_A1.26N_AN_AN_A
67H482486N_AN_A1.26N_AN_AN_A
68H432284N_AN_A1.26N_AN_AN_A
69H442284N_AN_A1.26N_AN_AN_A
70H392082N_AN_A1.26N_AN_AN_A
71H402082N_AN_A1.26N_AN_AN_A
72H5365N_AN_A3.53N_AN_AN_A
73H6365N_AN_A3.53N_AN_AN_A
74H351880N_AN_A1.26N_AN_AN_A
75H361880N_AN_A1.26N_AN_AN_A
76H311678N_AN_A1.26N_AN_AN_A
77H321678N_AN_A1.26N_AN_AN_A
78H271476N_AN_A1.26N_AN_AN_A
79H281476N_AN_A1.26N_AN_AN_A
80H231274N_AN_A1.26N_AN_AN_A
81H241274N_AN_A1.26N_AN_AN_A
82H191072N_AN_A1.26N_AN_AN_A
83H201072N_AN_A1.26N_AN_AN_A
84H15870N_AN_A1.26N_AN_AN_A
85H16870N_AN_A1.26N_AN_AN_A
86H11668N_AN_A1.26N_AN_AN_A
87H12668N_AN_A1.26N_AN_AN_A
88H7466N_AN_A1.26N_AN_AN_A
89H8466N_AN_A1.26N_AN_AN_A
90H2264N_AN_A0.86N_AN_AN_A
91H3264N_AN_A0.86N_AN_AN_A
92H4264N_AN_A0.86N_AN_AN_A
93H1163N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:438.480066612
C13N14 Mass data:468.580711746
C12N15 Mass data:438.480066612
C13N15 Mass data:468.580711746

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:
Comments: