Dodecane
PubChem CID: 8182
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| Compound Synonyms | DODECANE, n-Dodecane, 112-40-3, Dihexyl, Bihexyl, Adakane 12, 93685-81-5, N-Dodecan, Duodecane, Ba 51-090453, NSC 8714, CCRIS 661, dodecan, Dodekan, HSDB 5133, EINECS 203-967-9, UNII-11A386X1QH, BRN 1697175, DTXSID0026913, CHEBI:28817, 11A386X1QH, NSC-8714, DTXCID906913, EC 203-967-9, 4-01-00-00498 (Beilstein Handbook Reference), Undecane, methyl-, n-Dodecan [German], CH3-(CH2)10-CH3, CH3-[CH2]10-CH3, Hydrocarbons, C4,1,3-butadiene-free, polymd., triisobutylene fraction, hydrogenated, D12, MFCD00008969, normal dodecane, Normal Paraffin M, EINECS 297-629-8, EINECS 300-199-7, Norpar 13, Dodecane, 99%, Alkane C(12), 1-DODECANE, DODECANE [HSDB], C12-N-ALKANE, EC 300-199-7, Dodecane(mixture of isomers), Dodecane, analytical standard, CHEMBL30959, Density Standard 749 kg/m3, Dodecane, anhydrous, >=99%, WLN: 12H, CH3(CH2)10CH3, NSC8714, Tox21_303615, Dodecane, ReagentPlus(R), >=99%, LMFA11000004, STL280320, Dodecane, technical, >=90% (GC), AKOS015904160, HY-W099602, NL01000, NCGC00166012-01, NCGC00257481-01, CAS-112-40-3, DA-16704, LS-14163, CS-0152244, D0968, NS00009666, D5580 n-Dodecane, 1.5% w/w in Isooctane, C08374, Q150744, 1310FACD-F2BF-4FD7-BC20-B21DF06EDE79, Dodecane, certified reference material, TraceCERT(R), F0001-0259, Density Standard 749 kg/m3, H&D Fitzgerald Ltd. Quality, InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H, 203-967-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCCCCCC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Saturated hydrocarbons |
| Description | Dodecane is a liquid alkane hydrocarbon with the chemical formula CH3(CH2)10CH3. It is an oily liquid of the paraffin series and has 355 isomers. N-Dodecane is found in papaya, black walnut, and garden tomato (variety). |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 56.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9UBT6, P04792 |
| Iupac Name | dodecane |
| Prediction Hob | 1.0 |
| Class | Saturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 6.1 |
| Superclass | Hydrocarbons |
| Subclass | Alkanes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNRUBQQJIBEYMU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -6.515 |
| Rotatable Bond Count | 9.0 |
| State | Liquid |
| Logd | 4.493 |
| Synonyms | Adakane 12, Bihexyl, CH3-[CH2]10-CH3, Dihexyl, Dodecane, Dodekan, Duodecane, 26-O-beta-D-Glucopyranosyl-22-O-methyl-5alpha-furost-25(27)-en-2alpha,3beta,22ksi,26-tetraol-3-O-beta-D-glucopyranosyl(1->3)-beta-D-glucopyranosyl(1->2)-[beta-D-glucopyranosyl(1->3)]-beta-D-glucopyranosyl(1->4)-beta-D-galactopyranoside, N-Dodecane, dodecane, dodecane, n, n-dodecane |
| Esol Class | Moderately soluble |
| Compound Name | Dodecane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 170.203 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.203 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 170.33 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.145108 |
| Inchi | InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 |
| Smiles | CCCCCCCCCCCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkanes |
| Np Classifier Superclass | Fatty acyls |
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FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0 - 2. Outgoing r'ship
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FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
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FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
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FOUND_INto/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
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FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
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FOUND_INto/from Salvia Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 114. Outgoing r'ship
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FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 122. Outgoing r'ship
FOUND_INto/from Styrax Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1731 - 123. Outgoing r'ship
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FOUND_INto/from Trachyspermum Ammi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.831565 - 128. Outgoing r'ship
FOUND_INto/from Trifolium Repens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700417 - 129. Outgoing r'ship
FOUND_INto/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 130. Outgoing r'ship
FOUND_INto/from Triphasia Trifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643696 - 131. Outgoing r'ship
FOUND_INto/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 132. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643595 - 133. Outgoing r'ship
FOUND_INto/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 134. Outgoing r'ship
FOUND_INto/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588 - 135. Outgoing r'ship
FOUND_INto/from Xanthium Orientale (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3084 - 136. Outgoing r'ship
FOUND_INto/from Zataria Multiflora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699800 - 137. Outgoing r'ship
FOUND_INto/from Zinnia Elegans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699552