Standard Compound Records

Database Entry: cq_09312

2D-Structure

3D-Structure

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Basic Information

Name:Laureth 4;Lauromacrogol;Lauromacrogol 400
Synonyms:Laureth 4;Lauromacrogol;Lauromacrogol 400;2-(DODECYLOXY)ETHANOL;3,6,9,12,15,18,21,24,27-Nonaoxanonatriacontan-1-ol;40L (polyether);4536-30-5;9002-92-0;A mixture of monolauryl ethers of polyoxyethylene glycols having a statistical average of 8 ethylene oxide groups per molecule;Actinol L 7;Actinol L3;Adeka Carpol M 2;Adeka Carpol MBF 100;Adekatol LA 1275;Aethoxysklerol;Akyporox RLM 160;Akyporox RLM 22;Akyporox RLM 230;Akyporox RLM 40;Aldosperse L 9;Alkasurf LAN 1;Alkasurf LAN 3;Arapol 0712;Atlas G 2133;Atlas G 3705;Atlas G 3707;Atlas G 4829;Atlas G-2133;Atlas G-3705;B 205;BASE LP 12;BL 9;BL 9 (polyglycol);Brij 22;Brij 23;Brij 30;Brij 30ICI;Brij 30SP;Brij 35;Brij 35L;Brij 36T;CCRIS 3397;Calgene 40L;Carsonol L 2;Carsonol L 3;Chemal LA 23;Chimipal AE 3;Cimagel;Conion 275-100;Conion 275-20;Conion 275-30;Conion 275-80;Conion 2P80;Dodecanol, ethoxylate;Dodecyl alcohol polyoxyethylene ether;Dodecyl alcohol, ethoxylated;Du Pont WK;Ethosperse LA 12;Ethosperse LA 23;Ethoxylated lauryl alcohol;G 3707;Glycols, polyethylene, monododecyl ether;HSDB 4351;Hydroxypolyethoxydodecane;LA (Alcohol);LA 7;Laureth;Laureth 4 [USAN];Laureth 9;Laureth 9 [USAN];Laureth-11;Lauromacrogol 400 [INN];Lipal 4LA;Lubrol 12A9;Lubrol PX;Marlipal 1217;Mergital LM 11;NCI-C54875;Newcol 1203;Nikkol BL;Noigen ET 160;Noigen ET 170;Noigen YX 500;Noniolite AL 20;PEG-11 Lauryl ether;Pegnol L 12;Polidocanol;Poly(oxy-1,2-ethanediyl), alpha-dodecyl-omega-hydroxy-;Polyethylene glycol monododecyl ether;Polyoxyethylene dodecyl mono ether;Polyoxyethylene lauryl ether;Rokanol L;Romopal LN;Simulsol P 23;Simulsol P 4;Siponic L;Slovasol S;Standamul LA 2;Stmer 135;Surfactant WK;Texofor B 9;Thesat;Thesit;alpha-Dodecyl-omega-hydroxypoly(oxy-1,2-ethanediyl);alpha-Dodecyl-omega-hydroxypoly(oxy-1,2ethanediyl);alpha-Dodecyl-omega-hydroxypoly(oxyethylene);2-lauryloxyethanol;2-dodecoxyethanol
Molecular Weight:230.3868
Formula:C14H30O2
CAS:4536-30-5;9002-92-0
Isomeric SMILES:CCCCCCCCCCCCOCCO
Canonical SMILES:CCCCCCCCCCCCOCCO
InChI:InChI=1/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.68 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C12995
PubChem SID:167407
PubChem CID:24750
ChemIDplus:009002920
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|polyoxyethylene_23_lauryl_ether|

NMR related

MMCD Experimental_NMR: expnmr_00765 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1331837,2,3,41114.1N_AN_AN_A
2C2372233,39,11,122222.7N_AN_AN_A
3C2392437,41,15,163331.8N_AN_AN_A
4C2412639,43,19,204429.3N_AN_AN_A
5C2432841,45,23,245529.6N_AN_AN_A
6C2453043,46,27,286629.6N_AN_AN_A
7C2463145,44,29,307729.6N_AN_AN_A
8C2442946,42,25,268829.6N_AN_AN_A
9C2422744,40,21,229929.6N_AN_AN_A
10C2402542,38,17,18101025.9N_AN_AN_A
11C2382340,36,13,14111130.0N_AN_AN_A
12C2362138,32,9,10131372.4N_AN_AN_A
13O321736,351616N_AN_AN_AN_A
14C2352032,34,7,8141472.6N_AN_AN_A
15C2341935,31,5,6121261.3N_AN_AN_A
16O311634,11515N_AN_AN_AN_A
17H2233N_AN_A0.86N_AN_AN_A
18H3233N_AN_A0.86N_AN_AN_A
19H4233N_AN_A0.86N_AN_AN_A
20H11637N_AN_A1.26N_AN_AN_A
21H12637N_AN_A1.26N_AN_AN_A
22H15839N_AN_A1.26N_AN_AN_A
23H16839N_AN_A1.26N_AN_AN_A
24H191041N_AN_A1.26N_AN_AN_A
25H201041N_AN_A1.26N_AN_AN_A
26H231243N_AN_A1.26N_AN_AN_A
27H241243N_AN_A1.26N_AN_AN_A
28H271445N_AN_A1.26N_AN_AN_A
29H281445N_AN_A1.26N_AN_AN_A
30H291546N_AN_A1.26N_AN_AN_A
31H301546N_AN_A1.26N_AN_AN_A
32H251344N_AN_A1.26N_AN_AN_A
33H261344N_AN_A1.26N_AN_AN_A
34H211142N_AN_A1.29N_AN_AN_A
35H221142N_AN_A1.29N_AN_AN_A
36H17940N_AN_A1.29N_AN_AN_A
37H18940N_AN_A1.29N_AN_AN_A
38H13738N_AN_A1.46N_AN_AN_A
39H14738N_AN_A1.46N_AN_AN_A
40H9536N_AN_A3.37N_AN_AN_A
41H10536N_AN_A3.37N_AN_AN_A
42H7435N_AN_A3.56N_AN_AN_A
43H8435N_AN_A3.56N_AN_AN_A
44H5334N_AN_A3.7N_AN_AN_A
45H6334N_AN_A3.7N_AN_AN_A
46H1131N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:230.224580207
C13N14 Mass data:244.271547936
C12N15 Mass data:230.224580207
C13N15 Mass data:244.271547936

Miscellanea

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