Results for:
PubChem ID: 12408

Octacosane

Mass-Spectra

Compound Details

Synonymous names
OCTACOSANE
n-Octacosane
630-02-4
Octacosane, n-
CCRIS 680
UNII-VFF49836P8
VFF49836P8
NSC 5549
NSC-5549
EINECS 211-125-7
AI3-52615
DTXSID6058639
CHEBI:32943
HSDB 8358
CH3-[CH2]26-CH3
MFCD00009355
n-Octacosane 1000 microg/mL in Methanol
Octacosane 1000 microg/mL in Dichloromethane
NSC 5549; n-Octacosane
Octacosane, analytical standard
CH3-(CH2)26-CH3
n-Octcosane
Octacosane, 99%
DTXCID4032326
NSC5549
LMFA11000580
STL453125
AKOS015902504
HY-W272217
MCULE-9551476105
DB-054367
CS-0317451
NS00010789
O0002
D91782
Q3348776
Analytical Reagent, inverted exclamation markY97.0%(GC)
E66BE919-93E8-4101-AB46-9612FE796394
Microorganism:

Yes

IUPAC nameoctacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InchiInChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
FormulaC28H58
PubChem ID12408
Molweight394.8
LogP14.8
Atoms28
Bonds25
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkanes saturated hydrocarbons
CHEBI-ID32943
Supernatural-IDSN0483945

mVOC Specific Details

Boiling Point
DegreeReference
432 °C peer reviewed
Volatilization
The Henry's Law constant for octacosane is estimated as 870 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that octacosane is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 5.8 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 7.9 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The volatilization half-life from a model pond is greater than 2 years when adsorption is considered(3). Octacosane's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Octacosane is not expected to volatilize from dry soil surfaces(SRC) based upon an extrapolated vapor pressure of 1.60X10-9 mm Hg at 25 deg C(4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 22, 2016: http://www2.epa.gov/tsca-screening-tools (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; EXAMS II Computer Simulation (1987) (4) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Solubility
In water, 5.6X10-10 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 10, 2016: http://www2.epa.gov/tsca-screening-tools
Literature: #Insoluble in water
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-424
Literature: #Miscible with acetone, soluble in benzene, chloroform
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-424
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of octacosane can be estimated to be 7.1X10+7(SRC). According to a classification scheme(2), this estimated Koc value suggests that octacosane is expected to be immobile in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 22, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas TaiwanensisPlant growth promotionrhizosphereJishma et al. 2017
EukaryotaCandida AlbicansNAKarami et al. 2017
ProkaryotaEscherichia ColiNAKarami et al. 2017
ProkaryotaStaphylococcus AureusNAKarami et al. 2017
ProkaryotaBacillus Megateriumnarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Brassicacearumnarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Putidanarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas TaiwanensisMR-VP brothGS-MSno
EukaryotaCandida AlbicansMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaEscherichia ColiMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaStaphylococcus AureusMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaBacillus MegateriumKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas BrassicacearumKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas PutidaKing's B AgarSPME-GC/MSno