Standard Compound Records

Database Entry: cq_00560

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:1-Hexadecanol;Hexadecanol;Cetyl alcohol;Palmityl alcohol;16-Hexadecanol
Synonyms:1-Hexadecanol;Hexadecanol;Cetyl alcohol;Palmityl alcohol;16-Hexadecanol;1-Cetanol;1-Hexadecyl alc;1-Hexadecyl alcohol;124-29-8;19141-82-3;36653-82-4;4-01-00-01876 (Beilstein Handbook Reference);55069-45-9;8014-51-5;8023-37-8;8032-16-4;8032-17-5;8032-89-1;AI3-00755;Adol;Adol 52;Adol 52 NF;Adol 520;Adol 54;Alcohol C-16;Aldol 54;Alfol 16;Atalco C;BRN 1748475;C16 alcohol;CETYL ALCOHOL;CO-1670;CO-1695;Cachalot C-50;Cachalot C-51;Cachalot C-52;Caswell No. 165D;Cetaffine;Cetal;Cetalol CA;Cetanol;Cetostearyl alcohol;Cetyl alcohol (hexadecanol);Cetylic alcohol;Cetylol;Crodacol C;Crodacol-cas;Crodacol-cat;Cyclal cetyl alcohol;Dytol F-11;EINECS 253-149-0;EPA Pesticide Chemical Code 001508;EPAL 16NF;Elfacos C;Ethal;Ethol;FEMA No. 2554;FEMA Number 2554;Fatty alcohol(C16);HSDB 2643;Hexadecan-1-ol;Hexadecanol (VAN);Hexadecyl alcohol;Hexadecyl alcohol, normal;Hyfatol;Hyfatol 16;Lanol C;Lorol 24;Loxanol K;Loxanol K Extra;Loxanwachs SK;N-Hexadecanol;N-Hexadecyl alcohol;NSC 4194;Normal primary hexadecyl alcohol;Product 308;SSD;SSD RP;Siponol CC;Siponol wax-A;n-1-Hexadecanol;n-Cetyl alcohol;hexadecan-1-ol;1-Hexanedecanol;1-Hydroxyhexadecane;Adol 52NF;Cachalot C-50 NF;Ceraphyl ICA;Cetyl alcohol NF;Crodacol C70;Crodacol C95NF;Dehydag wax 16;Eutanol G16;Exxal 16;Fancol CA;Fatty alcohol;Hexadecanol NF;Isocetyl alcohol;Isohexadecanol;Isohexadecyl alcohol;Lanette 16;Lipocol C;Lorol C16;LorolL 24;Loxiol VPG 1743;Michel XO-150-16;Myristyl alcohol;Philcohol 1600;Rita CA;n-Hexadecan-1-ol
Molecular Weight:242.44056
Formula:C16H34O
CAS:124-29-8;19141-82-3;36653-82-4;55069-45-9;8014-51-5;8023-37-8;8032-16-4;8032-17-5;8032-89-1
Isomeric SMILES:CCCCCCCCCCCCCCCCO
Canonical SMILES:CCCCCCCCCCCCCCCCO
InChI:InChI=1/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
Experimental Water Solubility:1.34e-05 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.000179 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):7.17 [Predicted by ALOGPS]; 6.2 [Predicted by PubChem via XLOGP]; 6.73 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00823
PubChem SID:178866
PubChem CID:2682
ChemIDplus:036653824
CHEBI:16125
HMDB:|HMDB03424|
PDB Component ID:
MetaCyc ID:|CPD-348|
UM-BBD ID:
BMRB ID:|1_hexadecanol|

NMR related

MMCD Experimental_NMR: expnmr_00511 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2513450,49,33,349929.6N_AN_A29.6
2C2503351,48,31,328829.6N_AN_A29.6
3C2493251,47,29,30101029.6N_AN_A29.6
4C2483150,46,27,287729.6N_AN_A29.6
5C2473049,45,25,26111129.6N_AN_A29.6
6C2462948,44,23,246629.6N_AN_A29.6
7C2452847,43,21,22121229.6N_AN_A28.3
8C2442746,42,19,205529.6N_AN_A29.6
9C2432645,41,17,18131329.6N_AN_A28.3
10C2422544,40,15,164429.3N_AN_A29.6
11C2412443,39,13,14141425.6N_AN_A25.7
12C2402342,38,11,123331.8N_AN_A31.8
13C2392241,37,9,10151532.2N_AN_A32.7
14C2382140,36,7,82222.7N_AN_A22.6
15C2372039,35,5,6161662.8N_AN_A62.5
16C1361938,2,3,41114.1N_AN_A14.0
17O351837,11717N_AN_AN_AN_A
18H331751N_AN_A1.26N_AN_AN_A
19H341751N_AN_A1.26N_AN_AN_A
20H311650N_AN_A1.26N_AN_AN_A
21H321650N_AN_A1.26N_AN_AN_A
22H291549N_AN_A1.26N_AN_AN_A
23H301549N_AN_A1.26N_AN_AN_A
24H271448N_AN_A1.26N_AN_AN_A
25H281448N_AN_A1.26N_AN_AN_A
26H251347N_AN_A1.26N_AN_AN_A
27H261347N_AN_A1.26N_AN_AN_A
28H231246N_AN_A1.26N_AN_AN_A
29H241246N_AN_A1.26N_AN_AN_A
30H211145N_AN_A1.26N_AN_AN_A
31H221145N_AN_A1.26N_AN_AN_A
32H191044N_AN_A1.26N_AN_AN_A
33H201044N_AN_A1.26N_AN_AN_A
34H17943N_AN_A1.29N_AN_AN_A
35H18943N_AN_A1.29N_AN_AN_A
36H15842N_AN_A1.26N_AN_AN_A
37H16842N_AN_A1.26N_AN_AN_A
38H13741N_AN_A1.29N_AN_AN_A
39H14741N_AN_A1.29N_AN_AN_A
40H11640N_AN_A1.26N_AN_AN_A
41H12640N_AN_A1.26N_AN_AN_A
42H9539N_AN_A1.48N_AN_AN_A
43H10539N_AN_A1.48N_AN_AN_A
44H7438N_AN_A1.26N_AN_AN_A
45H8438N_AN_A1.26N_AN_AN_A
46H5337N_AN_A3.53N_AN_AN_A
47H6337N_AN_A3.53N_AN_AN_A
48H2236N_AN_A0.86N_AN_AN_A
49H3236N_AN_A0.86N_AN_AN_A
50H4236N_AN_A0.86N_AN_AN_A
51H1135N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:242.260965714
C13N14 Mass data:258.314643118
C12N15 Mass data:242.260965714
C13N15 Mass data:258.314643118

Miscellanea

Order_Status:DONE
Organism:map; ko; hsa
Location:Fridge C UW Box 1 I5
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: