n-HEXANE
PubChem CID: 8058
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| Compound Synonyms | HEXANE, n-Hexane, 110-54-3, Esani, Gettysolve-B, Skellysolve B, Hexyl hydride, hexan, Dipropyl, Hexanen, Heksan, 92112-69-1, normal-hexane, Normal hexane, NCI-C60571, HSDB 91, NSC 68472, CCRIS 6247, CHEBI:29021, EINECS 203-777-6, UNII-2DDG612ED8, 2DDG612ED8, DTXSID0021917, AI3-24253, NSC-68472, UN1208, n-C6H14, DTXCID001917, CH3-[CH2]4-CH3, EC 203-777-6, NSC68472, HEXANE (II), HEXANE [II], n-Hexan, N-HEXANE (MART.), N-HEXANE [MART.], Butane, ethyl-, Esani [Italian], Heksan [Polish], Hexanen [Dutch], HEXANES, MIXTURE OF ISOMERS, FOR SPECTROSCOPY, Hexane, for HPLC, >=95%, CH3-(CH2)4-CH3, MFCD00009520, 1-hexane, Hexane, NSC 68472, Skellysolve B, n-Hexane, Senofilcon C, HexH, Hexane, for HPLC, Hexane, p.a., n-Hexane, anhydrous, Hexane (DOT), n-Hexane, p.a., n-Hexane HPLC grade, n-Hexane, ACS grade, Hexane Fraction, purum, Hexane, technical grade, n-Hexane, HPLC Grade, HEXANE [USP-RS], N-HEXANE [HSDB], HEXANE (N), Hexane, anhydrous, 95%, N-HEXANE [MI], Epitope ID:116866, Exxsol Hexane (Salt/Mix), Hexane, analytical standard, Hexane, p.a., 95%, 2CE3AJR3M4, SENOFILCON C [USAN], Hexane, AR, >=99%, WLN: 6H, Hexane, ACS reagent, 99%, CHEMBL15939, n-Hexane, Environmental grade, Hexane, p.a., 95.0%, Hexane, for HPLC, >=99%, DTXSID70181299, DTXSID80179642, MSK3501, Hexane, purification grade, 95%, n-Hexane, Spectrophotometric Grade, Hexane, ReagentPlus(R), >=99%, HY-Y1224, Hexane, puriss., >=95% (GC), Tox21_200777, LMFA11000007, STL445663, Hexane, Laboratory Reagent, >=95%, Hexane, purum, >=98.0% (GC), n-Hexane 100 microg/mL in Methanol, AKOS000269046, Hexane, UV HPLC spectroscopic, 97%, 1ST3501, Hexane, SAJ first grade, >=95.0%, n-Hexane 1000 microg/mL in Methanol, Hexane, JIS special grade, >=96.0%, Hexanes [UN1208] [Flammable liquid], NCGC00248828-01, NCGC00258331-01, CAS-110-54-3, Hexane, for HPLC, >=97.0% (GC), Hexane, spectrophotometric grade, >=95%, H0394, H0405, H0490, H1197, Hexane, suitable for determination of dioxins, NS00003550, A802211, Q150440, Hexane, Vetec(TM) reagent grade, anhydrous, >=95%, Hexane, puriss. p.a., ACS reagent, >=99.0% (GC), 680AF2EE-A7B6-479B-BFB3-0F5354069F72, Hexane, >=96.0%, suitable for residual phthalate analysis, InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H, n-Hexane, 95% min. glass distilled HRGC/HPLC trace grade, Hexane, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99% (GC), Hexane, Pharmaceutical Secondary Standard, Certified Reference Material, Hexane, commercial grade (52% n-hexane, 16% 3-methylpentane, 16% methylcyclopentane), Hexane, puriss., absolute, over molecular sieve (H2O <=0.01%), >=99.0% (GC), 203-777-6, 478799-92-7, 50981-41-4, HEXANE, COMMERCIAL GRADE (52% n-HEXANE, 16% 3-METHYLCYCLOPENTANE, 16% METHYLCYCLOPENTANE) |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 6.0 |
| Description | Extraction solvent used in food production Present in volatile fractions of various plant subspecies e.g. apples, orange juice, guava fruit, roasted filberts, porcini (Boletus edulis), shiitake (Lentinus edodes), heated sweet potato and sageand is also present in scallops. Hexane is found in many foods, some of which are citrus, pomes, mushrooms, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 12.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P07477, Q9NZD2 |
| Iupac Name | hexane |
| Prediction Hob | 1.0 |
| Class | Saturated hydrocarbons |
| Xlogp | 3.9 |
| Superclass | Hydrocarbons |
| Subclass | Alkanes |
| Molecular Formula | C6H14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLKZOEOYAKHREP-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.673 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Logd | 3.513 |
| Synonyms | CH3-[CH2]4-CH3, Hexan, N-hexane, N-Hexane, Hexanes, Isohexane, Isohexanes, N-Hexane, 2-(13)C-labeled CPD, N-Hexane, 3-(13)C-labeled CPD, N-Hexane, 1-(13)C-labeled CPD |
| Compound Name | n-HEXANE |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 86.1096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 86.1096 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 86.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -2.6333035999999996 |
| Inchi | InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 |
| Smiles | CCCCCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Alkanes |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all