Standard Compound Records

Database Entry: cq_01637

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Dodecanoic acid;Dodecanoate;Dodecylcarboxylate;Lauric acid
Synonyms:Dodecanoic acid;Dodecanoate;Dodecylcarboxylate;Lauric acid;1-Undecanecarboxylic acid;10124-65-9;143-07-7;14622-13-0;15337-60-7;203714-07-2;2437-23-2;4-02-00-01082 (Beilstein Handbook Reference);4040-48-6;4696-56-4;629-25-4;7632-48-6;8000-62-2;8045-27-0;ABL;AI3-00112;Aliphat No. 4;BRN 1099477;C-1297;C12 fatty acid;CCRIS 669;DODECANOIC ACID;Dodecoic acid;Dodecylic acid;Duodecylic acid;EINECS 205-582-1;FEMA No. 2614;HSDB 6814;Hydrofol acid 1255;Hydrofol acid 1295;Hystrene 9512;LAURIC ACID;Lauric acid (natural);Lauric acid, pure;Laurostearic acid;NSC-5026;Neo-fat 12;Neo-fat 12-43;Ninol AA62 Extra;Univol U-314;Vulvic acid;Wecoline 1295;n-Dodecanoic acid;lauric acid;dodecanoic acid;HMDB00638;;1-Undecanecarboxylate;Dodecylate;Edenor C 1298-100;Emery 651;Kortacid 1299;Laurate;Laurostearate;Lunac L 70;Lunac L 98;Nissan NAA 122;Philacid 1200;Prifac 2920;Univol U 314;Vulvate;n-Dodecanoate;Dodecanoate (n-C12:0)
Molecular Weight:200.31776
Formula:C12H24O2
CAS:10124-65-9;143-07-7;14622-13-0;15337-60-7;203714-07-2;2437-23-2;4040-48-6;4696-56-4;629-25-4;7632-48-6;8000-62-2;8045-27-0
Isomeric SMILES:CCCCCCCCCCCC(=O)O
Canonical SMILES:CCCCCCCCCCCC(=O)O
InChI:InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
Experimental Water Solubility:0.00481 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.0101 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.60 [SANGSTER (1993)]
Predicted LogP(octanol-water):5.13 [Predicted by ALOGPS]; 5.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02679
PubChem SID:152065
PubChem CID:3893
ChemIDplus:000143077
CHEBI:30805
HMDB:|HMDB00638|
PDB Component ID:|DAO|
MetaCyc ID:|DODECANOATE|
UM-BBD ID:|c0566|
BMRB ID:|dodecanoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00532 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00638||

HMDB_PREDICTED_HNMR: HMDB00638 ||

HMDB_PREDICTED_CNMR: HMDB00638 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1281630,2,3,41114.1N_AN_A14.1
2C2301828,32,7,82222.7N_AN_A22.8
3C2322030,34,11,123331.8N_AN_A32.1
4C2342232,36,15,164429.3N_AN_A29.2
5C2362434,38,19,205529.6N_AN_A29.2
6C2382636,37,23,246629.6N_AN_A29.5
7C2372538,35,21,227729.6N_AN_A29.5
8C2352337,33,17,188829.3N_AN_A29.8
9C2332135,31,13,149929.0N_AN_A29.6
10C2311933,29,9,10101024.7N_AN_A24.9
11C2291731,27,5,6111136.1N_AN_A34.3
12C4271529,26,251212177.5N_AN_A180.6
13O261427,11313N_AN_AN_AN_A
14O2513271413N_AN_AN_AN_A
15H2228N_AN_A0.86N_AN_AN_A
16H3228N_AN_A0.86N_AN_AN_A
17H4228N_AN_A0.86N_AN_AN_A
18H7430N_AN_A1.26N_AN_AN_A
19H8430N_AN_A1.26N_AN_AN_A
20H11632N_AN_A1.26N_AN_AN_A
21H12632N_AN_A1.26N_AN_AN_A
22H15834N_AN_A1.26N_AN_AN_A
23H16834N_AN_A1.26N_AN_AN_A
24H191036N_AN_A1.26N_AN_AN_A
25H201036N_AN_A1.26N_AN_AN_A
26H231238N_AN_A1.26N_AN_AN_A
27H241238N_AN_A1.26N_AN_AN_A
28H211137N_AN_A1.3N_AN_AN_A
29H221137N_AN_A1.3N_AN_AN_A
30H17935N_AN_A1.29N_AN_AN_A
31H18935N_AN_A1.29N_AN_AN_A
32H13733N_AN_A1.29N_AN_AN_A
33H14733N_AN_A1.29N_AN_AN_A
34H9531N_AN_A1.56N_AN_AN_A
35H10531N_AN_A1.56N_AN_AN_A
36H5329N_AN_A2.23N_AN_AN_A
37H6329N_AN_A2.23N_AN_AN_A
38H1126N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00638||

C12N14 Mass data:200.177630015
C13N14 Mass data:212.217888068
C12N15 Mass data:200.177630015
C13N15 Mass data:212.217888068

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 3 D1
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: