Heptane
PubChem CID: 8900
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| Compound Synonyms | HEPTANE, n-Heptane, 142-82-5, Heptan, Heptyl hydride, Dipropyl methane, Dipropylmethane, Gettysolve-C, Skellysolve C, Heptanen, Eptani, HSDB 90, NSC 62784, Heptanes, EINECS 205-563-8, MFCD00009544, UNII-456148SDMJ, DTXSID6024127, CHEBI:43098, AI3-28784, 456148SDMJ, NSC-62784, UN1206, DTXCID004127, EC 205-563-8, HEPTANE (II), HEPTANE [II], Pentane, ethyl-, Heptan [Polish], Eptani [Italian], Heptanen [Dutch], normal-Heptane, HP6, heptan-e, 2ygu, Heptane, Dipropylmethane, Heptyl hydride, NSC 62784, Skellysolve C, n-Heptane, Heptane, for HPLC, n-Heptane, anhydrous, Heptane (GC grade), n-Heptane HPLC grade, n-Heptane, HPLC grade, HEPTANE [HSDB], Heptane, 99.5%, Heptane, technical grade, HEPTANE (N), N-HEPTANE [MI], HEPTANE [USP-RS], Heptane, anhydrous, 99%, Exxsol heptane (Salt/Mix), Heptane, p.a., 95%, Heptane, Laboratory Reagent, Heptane, analytical standard, Heptane, AR, >=99%, Heptane, LR, >=99%, WLN: 7H, Heptane, ASTM, 99.8%, n-C7H16, Heptane, p.a., 95.0%, n-Heptane, Environmental Grade, CHEMBL134658, Heptane, for HPLC, >=96%, Heptane, for HPLC, >=99%, CH3-(CH2)5-CH3, DTXSID80188294, Heptane, HPLC grade, >=99%, Heptane, ReagentPlus(R), 99%, Heptane, purification grade, 99%, Heptane, >=99% (capillary GC), Heptane, biotech. grade, >=99%, Heptanes (30-40 % n-heptane), Heptane, for HPLC, >=99.5%, NSC62784, Tox21_201213, Heptane, puriss., >=99% (GC), LMFA11000575, AKOS009158011, Heptane, p.a., 88.0-92.0%, Heptane, UV HPLC spectroscopic, 95%, Heptane, SAJ first grade, >=98.0%, Heptane, spectrophotometric grade, 99%, Heptane, SAJ special grade, >=99.0%, NCGC00248959-01, NCGC00258765-01, CAS-142-82-5, Heptane, UV HPLC spectroscopic, 99.5%, Heptanes [UN1206] [Flammable liquid], LS-13366, n-Heptane 100 microg/mL in Acetonitrile, H0027, H0088, H0491, Heptane, puriss. p.a., >=99.5% (GC), NS00004625, Q0037, A807968, Q310957, n-Heptane HPLC, UV-IR min. 99%, isocratic grade, n-Heptane, Spectrophotometric Grade, 99% n-Heptan, F1908-0180, B7F4D751-FB0E-4F48-9829-D952CEC36530, Heptane, United States Pharmacopeia (USP) Reference Standard, InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H, Heptane, Pharmaceutical Secondary Standard, Certified Reference Material, Heptane, puriss. p.a., Reag. Ph. Eur., >=99% n-heptane basis (GC), Heptane Fraction, puriss. p.a., Reag. Ph. Eur., >=99% n-heptane basis (GC), Heptane, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.5% (GC), 205-563-8 |
|---|---|
| Ghose Rule | False |
| 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 | CCCCCCC |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Saturated hydrocarbons |
| Description | Heptane is an alkane hydrocarbon with the chemical formula CH3(CH2)8CH3. Heptane has 9 isomers, or 11 if enantiomers are counted. N-Heptane is found in cardamom and ginger. |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 19.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275, P04792 |
| Iupac Name | heptane |
| Prediction Hob | 1.0 |
| Class | Saturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.4 |
| Superclass | Hydrocarbons |
| Subclass | Alkanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMNFDUFMRHMDMM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.166 |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Logd | 3.794 |
| Synonyms | CH3-[CH2]5-CH3, Dipropyl methane, Dipropylmethane, Heptan, Heptane, N-Heptane, ion (1+), N-Heptane, heptane, n-heptane |
| Esol Class | Soluble |
| Compound Name | Heptane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 100.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 100.2 |
| 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 | -3.133071 |
| Inchi | InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 |
| Smiles | CCCCCCC |
| 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 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Mearnsii (Plant) Rel Props:Reference:https://doi.org/10.1080/14786419.2014.983504 - 2. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554246 - 4. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1010605 - 7. Outgoing r'ship
FOUND_INto/from Averrhoa Bilimbi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698710 - 8. Outgoing r'ship
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FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477 - 15. Outgoing r'ship
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FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643557 - 17. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Patrinia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Sonchus Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.989185 - 22. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492 - 23. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all