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2-Heptanol

PubChem CID: 10976

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Compound Synonyms 2-HEPTANOL, Heptan-2-ol, 543-49-7, s-Heptyl alcohol, 2-Heptyl alcohol, 2-Hydroxyheptane, Amyl methyl carbinol, 1-Methylhexanol, Methyl amyl carbinol, Heptanol-2, (+/-)-2-Heptanol, Heptyl alcohol, sec-, 2-Heptanol (natural), FEMA No. 3288, NSC 2220, EINECS 208-844-3, E12FIG07JK, BRN 1719088, DTXSID1047158, AI3-11263, NSC-2220, DL-HEPTAN-2-OL, MFCD00004587, 2-HEPTANOL [MI], 2-HEPTANOL [FHFI], DTXCID9027158, CHEBI:88815, EC 208-844-3, 3-01-00-01685 (Beilstein Handbook Reference), Heptan-2-ol, 2-Heptanol, Amylmethylcarbinol, (2S)-2-heptanol, UNII-E12FIG07JK, 2Hydroxyheptane, sHeptyl alcohol, 1Methylhexanol, 2Heptyl alcohol, Heptanol2, Methylpentylcarbinol, Sec-heptyl alcohol, Methylnamyl carbinol, n-Heptan-2-ol, Heptyl alcohol, sec, 2Heptanol (natural), Methyl pentyl carbinol, 2-Heptanol, 98%, METHAMYL CARBINOL, 2-Heptanol, >=97%, CH3(CH2)4CHOHCH3, SCHEMBL22896, (+-)-2-HEPTANOL, CHEMBL449522, WLN: QY5&1, 2-Heptanol, analytical standard, 2-Heptanol, >=97%, FG, NSC2220, (.+-.)-2-HEPTANOL, NSC88869, STR03657, Tox21_302517, LMFA05000615, NSC-88869, AKOS009156443, CS-W016595, FH36709, HY-W015879, 2-Heptanol, purum, >=99.0% (GC), NCGC00256893-01, CAS-543-49-7, PD164986, DB-053595, DB-240192, H0034, NS00007762, E77095, EN300-114485, A832695, Q2720011, InChI=1/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H, 208-844-3, 52390-72-4
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Np Classifier Class Fatty alcohols
Deep Smiles CCCCCCO)C
Heavy Atom Count 8.0
Classyfire Class Fatty acyls
Description Flavouring ingredient
Classyfire Subclass Fatty alcohols
Isotope Atom Count 0.0
Molecular Complexity 43.7
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name heptan-2-ol
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.3
Superclass Lipids and lipid-like molecules
Subclass Fatty alcohols
Gsk 4 400 Rule True
Molecular Formula C7H16O
Prediction Swissadme 0.0
Inchi Key CETWDUZRCINIHU-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs -1.444
Rotatable Bond Count 4.0
Logd 1.913
Synonyms 2-heptanol, heptan-2-ol
Esol Class Very soluble
Functional Groups CO
Compound Name 2-Heptanol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 116.12
Formal Charge 0.0
Monoisotopic Mass 116.12
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 116.2
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -1.7517648
Inchi InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
Smiles CCCCCC(C)O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Fatty alcohols
Np Classifier Superclass Fatty acyls

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  • 172. Outgoing r'ship FOUND_IN to/from Zanthoxylum Acanthopodium (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042084
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  • 177. Outgoing r'ship FOUND_IN to/from Zingiber Cernuum (Plant) Rel Props:Reference:
  • 178. Outgoing r'ship FOUND_IN to/from Zingiber Chrysanthum (Plant) Rel Props:Reference:
  • 179. Outgoing r'ship FOUND_IN to/from Zingiber Montanum (Plant) Rel Props:Reference:
  • 180. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 181. Outgoing r'ship FOUND_IN to/from Zingiber Purpureum (Plant) Rel Props:Reference:
  • 182. Outgoing r'ship FOUND_IN to/from Zingiber Roseum (Plant) Rel Props:Reference:
  • 183. Outgoing r'ship FOUND_IN to/from Zingiber Rubens (Plant) Rel Props:Reference:
  • 184. Outgoing r'ship FOUND_IN to/from Zingiber Spectabile (Plant) Rel Props:Reference:
  • 185. Outgoing r'ship FOUND_IN to/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698170
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