Record Information
Version1.0
Creation date2010-04-08 22:14:51 UTC
Update date2018-01-23 20:10:26 UTC
Primary IDFDB020185
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameParaffin wax
DescriptionMasticatory substance in chewing gum base, adhesive component, coatings, glazing agent (Japan) Liquid paraffin, or mineral oil, is a mixture of heavier alkanes, and has a number of names, including nujol, adepsine oil, alboline, glymol, medicinal paraffin, saxol, or USP mineral oil. It has a density of around 0.8 g/cm3. Liquid paraffin (medicinal) is used to aid bowel movement in persons suffering chronic constipation; it passes through the gastrointestinal tract without itself being taken into the body, but it limits the amount of water removed from the stool. In the food industry, where it may be called "wax", it can be used as a lubricant in mechanical mixing, applied to baking tins to ensure that loaves are easily released when cooked and as a coating for fruit or other items requiring a "shiny" appearance for sale. It is often used in infrared spectroscopy, as it has a relatively uncomplicated IR spectrum. When the sample to be tested is made into a mull (a very thick paste), liquid paraffin is added so it can be spread on the transparent (to infrared) mounting plates to be tested.; Paraffin wax (C25H52) is an excellent material to store heat, having a specific heat capacity of 2.14?2.9 J g?1 K?1 (joule per gram per kelvin) and a heat of fusion of 200?220 J g?1. This property is exploited in modified drywall for home building material: it is infused in the drywall during manufacture so that, when installed, it melts during the day, absorbing heat, and solidifies again at night, releasing the heat. Paraffin wax phase change cooling coupled with retractable radiators was used to cool the electronics of the Lunar Rover. Wax expands considerably when it melts and this allows its use in thermostats for industrial, domestic and, particularly, automobile purposes.; Paraffin wax is one of several acceptable candle waxes used in the Jewish menorah ritual.; Pure paraffin wax is an excellent electrical insulator, with an electrical resistivity of between 1013 and 1017 ohm metre. This is better than nearly all other materials except some plastics (notably teflon). It is an effective neutron moderator and was used in James Chadwick's 1932 experiments to identify the neutron. Paraffin wax is found in many foods, some of which are avocado, dill, sugar apple, and soursop.
CAS Number8002-74-2
Structure
Thumb
Synonyms
SynonymSource
ChlorphenamidineChEBI
N'-(4-chloro-2-methylphenyl)-N,N-dimethylformamidineChEBI
N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamideChEBI
N'-(4-chloro-O-tolyl)-N,N-dimethylformamidineChEBI
N(2)-(4-chloro-O-Tolyl)-N(1),N(1)-dimethylformamidineChEBI
Crystalline petroleum waxdb_source
FEMA 3216db_source
Fischer-Tropsch paraffindb_source
Synthetic waxdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP3.44ALOGPS
logP2.7ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)9.37ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area15.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity58.76 m³·mol⁻¹ChemAxon
Polarizability21.59 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H13ClN2
IUPAC name(E)-N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide
InChI IdentifierInChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+
InChI KeySTUSTWKEFDQFFZ-KPKJPENVSA-N
Isomeric SMILES[H]\C(=N/C1=CC=C(Cl)C=C1C)N(C)C
Average Molecular Weight196.68
Monoisotopic Molecular Weight196.0767261
Classification
DescriptionThis compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentChlorobenzenes
Alternative Parents
Substituents
  • Toluene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Tertiary amine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid amidine
  • Amidine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointMp 50-57°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-e287928f557027a7d059View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-879db6b5ee8f9ceb1da7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dm-6900000000-3285e7367c7124ae8084View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-c802a0de069bbc330268View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-e960013c1f9f611e9fb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lfs-3900000000-7823566ec474a1848f62View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDMLO03-T:MLO03-T
EAFUS ID2867
Dr. Duke IDPARAFFIN
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035531
SuperScent IDNot Available
Wikipedia IDParaffin_wax
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti hemorrhoidal52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti proctalgicDUKE
emollientDUKE
laxative50503 An agent that produces a soft formed stool, and relaxes and loosens the bowels, typically used over a protracted period, to relieve constipation. Compare with cathartic, which is a substance that accelerates defecation. A substances can be both a laxative and a cathartic.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).