Compound: 5-HYDROXYMETHYLFURFURAL
SMILES: O=Cc1oc(CO)cc1
InChIKey: NOEGNKMFWQHSLB-UHFFFAOYSA-N
Synonyms: 5-HYDROXYMETHYLFURFURAL, 67-47-0, 5-Hydroxymethyl-2-furaldehyde, 5-(Hydroxymethyl)furfural, 5-(Hydroxymethyl)-2-furaldehyde, 5-Oxymethylfurfurole, Hydroxymethylfurfurole, 5-(Hydroxymethyl)-2-furancarbonal, 2-Furancarboxaldehyde, 5-(hydroxymethyl)-, 5-Hydroxymethylfuran-2-aldehyde, Hydroxymethylfurfuraldehyde, 5-Hydroxymethyl-2-formylfuran, Hydroxymethylfurfuralaldehyde, 2-Hydroxymethyl-5-furfural, 5-hydroxymethyl furfural, 5-(Hydroxymethyl)-2-furfuraldehyde, 5-(Hydroxymethyl)-2-furancarboxaldehyde, NSC-40738, 5-Hydroxymethyl-2-furfuraldehyde, CHEBI:412516, 70ETD81LF0, 5-HMF cpd, 5-HM-2-F cpd, RefChem:536250, 200-654-9, 5-(hydroxymethyl)furan-2-carbaldehyde, Hydroxymethylfurfural, 5-(Hydroxymethyl)-2-furfural, 5-Hydroxymethylfuraldehyde, 5-Hydroxymethyl-2-furfural, 5-HYDROXYMETHYL-FURFURAL, 5-HMF, 5-Hydroxymethylfurfuraldehyde, 5-Hydroxymethyl-2-furancarboxaldehyde, 5-(Hyddroxymethyl)furfurole, Aes-103, HMF, MFCD00003234, 2-Furaldehyde, 5-(hydroxymethyl)-, 5-Hydroxymethyl-2-furancarbaldehyde, NSC 40738, DTXSID3030428, 5-(Hydroxymethyl)furan-2-aldehyde, 5-Hydroxymethyl furaldehyde, 5-(Hydroxymethyl)-2-formylfuran, 5-Hydroxymethyl-furan-2-carbaldehyde, DTXCID1010428, CAS-67-47-0, CCRIS 3160, EINECS 200-654-9, Glucosamine EP Impurity E, Aes 103, BRN 0110889, UNII-70ETD81LF0, HSDB 7982, 5-methylolfurfural, 5-hydroxymethylfuran-2-carbaldehyde, 5-(hydroxymethyl)-furan-2-carbaldehyde, 5-(Hydroxymethyl)furan-2-carboxaldehyde, 5hydroxymethyl_furfural, 5-Hydrxoymethylfurfural, 5-formylfurfuryl alcohol, 5-hydryoxymethyl-furfural, 5HMF, 5-hydroxy methyl furfural, 5-hydroxylmethylfuraldehyde, 5-(Hydroxymethyl)furfurole, Epitope ID:136033, 5-hydroxymethol-2-furfural, 5-hydroxylmethyl-2-furfural, CBiol_000485, SCHEMBL19176, 5-hydroxymethl-furan aldehyde, 5-18-01-00130 (Beilstein Handbook Reference), MLS002454379, 2-formyl-5-hydroxymethylfuran, 5-hydroxymethyl-2-furalclehyde, CHEMBL185885, orb1304817, orb3139229, QSPL 022, SCHEMBL4668194, GTPL10939, HY-Y0051R, HYDROXYMETHYLFURFURAL, 5-, MSK7907, HMS5082C11, 5-Hydroxymethylfurfural (Standard), CS-D1116, HY-Y0051, NSC40738, 2-furancarboxaldehyde, 5-(hydroxy), Tox21_201892, Tox21_303551, BBL100102, BDBM50487911, EBC-44244, GEO-01528, ICCB3_000133, s3772, SBB004259, STL451297, 5-Hydroxymethyl-2-furaldehyde, 99%, 5-(hydroxymethyl)-2-furfural (HMF), AKOS005166879, AC-1262, CCG-266098, DB12298, FH10853, GS-3074, NCGC00091513-01, NCGC00091513-02, NCGC00257266-01, NCGC00259441-01, 5-(hydroxymethyl)-2-furan-carboxaldehyde, 5-(Hydroxymethyl)furfural, >=99%, FG, SMR000393981, ST056380, SY010869, 5-(hydroxy methyl) 2-furan-carboxaldehyde, DB-007058, H0269, NS00014938, 5-(HYDROXYMETHYL)-2-FURALDEHYDE [MI], EN300-82764, 5-(Hydroxymethyl)furfural, analytical standard, F065253, Q414606, 5-Hydroxymethyl-2-furaldehyde (stabilized with Water), 801 - Honey essential composition and quality factors, BRD-K86799112-001-02-0, BRD-K86799112-001-03-8, 5-hydroxymethylfurfural; 5-(hydroxymethyl)-2-furaldehyde, F2191-0155, Z1238542812, 5-Hydroxymethyl-2-furaldehyde(Discontinued,See C4X-24882), 5-Hydroxymethyl Furfural; Glucosamine Hydrochloride EP Impurity E, InChI=1/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H, 5-(Hydroxymethyl)-2-furaldehyde (containing 3-5% H2O as a stabilizer), FC-801-QC sample 801 - Essential composition and quality factors - Honey, GLUCOSAMINE SULFATE POTASSIUM CHLORIDE IMPURITY E [ EP IMPURITY]
Theoretical properties:
molecular_formula: C6H6O3
molecular_weight: 126.11 g/mol
exact_mass: 126.031694049 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 9
topological_polar_surface_area: 50.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Crystalline solid (needles)
color: Crystalline solid (needles)
odor: Odor of chamomile flowers
boiling_point: BP: 115 °C at 1 mm Hg
melting_point: 31.5 °C
density: 1.2062 g/cu cm at 25 °C
solubility: Freely soluble in methanol, ethanol, acetone, ethyl acetate, dimethylformamide. Soluble in ether, benzene, chloroform. Less soluble in carbon tetrachloride. Sparingly soluble in petroleum ether.
vapor_pressure: 0.00528 [mmHg]
Descriptions:
{"pubchem": "5-hydroxymethylfurfural is a member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo. It has a role as an indicator and a Maillard reaction product. It is a primary alcohol, a member of furans and an arenecarbaldehyde.", "chebi": "A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo.", "chembl": "AES-103 is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.", "wikipedia": "Hydroxymethylfurfural (HMF), also known as 5-(hydroxymethyl)furfural, is an organic compound formed by the dehydration of reducing sugars. It is a white low-melting solid (although commercial samples are often yellow) which is highly soluble in both water and organic solvents. The molecule consists of a furan ring, containing both aldehyde and alcohol functional groups.\nHMF can form in sugar-containing food, particularly as a result of heating or cooking. Its formation has been the topic of significant study as HMF was regarded as being potentially carcinogenic to humans. However, so far in vivo genotoxicity was negative. No relevance for humans concerning carcinogenic and genotoxic effects can be derived. HMF is classified as a food improvement agent  and is primarily being used in the food industry in form of a food additive as a biomarker as well as a flavoring agent for food products. It is also produced industrially on a modest scale as a carbon-neutral feedstock for the production of fuels and other chemicals.\nA study has reported that water microdroplets can convert reducing sugars into HMF at the air\u2013water interface under ambient conditions, without the use of added catalysts or external energy input. The transformation was achieved by nebulizing aqueous sugar solutions into microdroplets, providing an environmentally benign route to HMF formation with high yields. The results indicate the potential scalability of this microdroplet-based approach for sustainable production of HMF."}