Results for:
PubChem ID: 10907

2,2,4-trimethylpentane

Mass-Spectra

Compound Details

Synonymous names
2,2,4-Trimethylpentane
Isooctane
540-84-1
Pentane, 2,2,4-trimethyl-
Isobutyltrimethylmethane
ISO-OCTANE
2,4,4-Trimethylpentane
i-octane
(CH3)2CHCH2C(CH3)3
Isooctane Blank
QAB8F5669O
DTXSID7024370
CHEBI:62805
NSC-39117
MFCD00008943
2,2,4-trimethyl-pentane
HSDB 5682
EINECS 208-759-1
NSC 39117
BRN 1696876
UNII-QAB8F5669O
AI3-23976
Isobutyltrimethylethane
ISOOCTANE [MI]
ISOOCTANE [INCI]
Pentane,2,4-trimethyl-
2,2,4-trimethyl pentane
ISO-OCTANE [HSDB]
Trimethyl-2,2,4 pentane
EC 208-759-1
4-01-00-00439 (Beilstein Handbook Reference)
DTXCID104370
CHEMBL1797261
NSC39117
2,2,4-Trimethylpentane, for HPLC
Tox21_201127
STL280330
2,2,4-Trimethylpentane, HPLC Grade
AKOS009159117
MCULE-3330030399
WLN: 1Y1&1X1&1&1
2,2,4-Trimethylpentane, ACS, 99+%
2,2,4-Trimethylpentane, LR, >=99%
NCGC00248930-01
NCGC00258679-01
CAS-540-84-1
2,2,4-Trimethylpentane, ASTM, 99.8%
2,2,4-Trimethylpentane, AR, >=99.5%
2,2,4-Trimethylpentane, JIS special grade
2,2,4-Trimethylpentane, p.a., 99.5%
DB-052475
2,2,4-Trimethylpentane, analytical standard
2,2,4-Trimethylpentane, anhydrous, 99.8%
2,2,4-Trimethylpentane, Environmental Grade
I0276
NS00001389
T0481
T0715
2,2,4-Trimethylpentane, for HPLC, >=99%
2,2,4-Trimethylpentane, Pesticide, 99.5%
2,2,4-Trimethylpentane, ACS reagent, 99.5%
2,2,4-Trimethylpentane, for HPLC, >=99.8%
2,2,4-Trimethylpentane, ACS reagent, >=99.0%
2,2,4-Trimethylpentane, HPLC grade, >=99.7%
2,2,4-Trimethylpentane, ReagentPlus(R), >=99%
Q209130
W-109087
2,2,4-Trimethylpentane, puriss. p.a., ACS reagent
2,2,4-Trimethylpentane, SAJ first grade, >=98.0%
2,2,4-Trimethylpentane, UV HPLC spectroscopic, 99.5%
2,2,4-Trimethylpentane, puriss. p.a., >=99.5% (GC)
Density Standard 692 kg/m3, H&D Fitzgerald Ltd. Quality
2,2,4-Trimethylpentane, ACS spectrophotometric grade, >=99%
InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H
2,2,4-Trimethylpentane, >=99.5%, suitable for absorption spectrum analysis
2,2,4-Trimethylpentane, puriss. p.a., ACS reagent, >=99.5% (GC)
2,2,4-Trimethylpentane (Isooctane), Pharmaceutical Secondary Standard; Certified Reference Material
85404-20-2
Microorganism:

No

IUPAC name2,2,4-trimethylpentane
SMILESCC(C)CC(C)(C)C
InchiInChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3
FormulaC8H18
PubChem ID10907
Molweight114.23
LogP3.8
Atoms8
Bonds2
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkanes saturated hydrocarbons
CHEBI-ID62805
Supernatural-IDSN0245910

mVOC Specific Details

Boiling Point
DegreeReference
99.238 °C peer reviewed
Volatilization
Based on water and vapor phase mass transfer coefficients, the volatilization half-life of iso-octane at 25 deg C from a still body of water at a depth of 1 m was estimated to be 5.6 hrs(1). Using more realistic winding blowing conditions, the evaporation half-life of the compound from a model river 1 meter deep, flowing at 1 m/sec with a wind speed of 3 m/sec was estimated to be 3.1 hrs(2). However, neither estimation method considers the effect of adsorption on the rate of volatility. Using EXAMS model which considers various input parameters including the effect of adsorption, the volatilization half-life of iso-octane from a model pond has been estimated to be 15 days(3,SRC).
Literature: (1) Mackay D, Leinonen PJ; Environ Sci Technol 9: 1178-80 (1975) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods NY: McGraw-Hill pp. 15-25 (1982) (3) USEPA; EXAMS II Computer Simulation, Athens, GA (1987)
Soil Adsorption
The adsorption of several hydrocarbons including iso-octane in five types of soil was studied by measuring the retention volumes(1). Hydrocarbon retention by dry soils increased with molecular weight and unsaturation and decreased with branching. The retention volume of iso-octane was found to be high, but the authors did not provide any Koc values. The log Koc for iso-octane in soil has been estimated to be 3.43 from the water solubility of the compound(4) and a regression equation(2). The average log Koc for this compound in sediments from a salt marsh, a pond and a river was 4.35. Therefore, iso-octane is expected to generally remain strongly adsorbed to soil and sediments(5,SRC).
Literature: (1) Bohn HL et al; J Environ Qual 9: 563-5 (1980) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods NY: McGraw-Hill p. 4-9 (1982) (3) MacIntyre WG et al; Hydrocarbon Fuel Chemistry Virginia Inst of Marine Science, Gloucester Point, VA. NTIS AD-A117928, Springfield, VA p. 53 (1982) (4) Yalkowsky SH; Arizona Database of Aqueous Solubility, College of Pharmacy, Univ of Arizona, Tuscon, AZ (1989) (5) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
40.6 MM HG @ 21 DEG CClayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 3179
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus FlavusnanaSpraker et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus Flavusglucose minimal mediumSPME-GC/MSno