Results for:
PubChem ID: 10907

2,2,4-trimethylpentane

Mass-Spectra

Compound Details

Synonymous names
Isobutyltrimethylmethane
Isobutyltrimethylethane
TRIMETHYLPENTANE
Isooctane
NHTMVDHEPJAVLT-UHFFFAOYSA-N
ISO-OCTANE
AC1L1W7E
AC1Q1P3L
KSC492A4P
7981AF
ACMC-209lcv
QAB8F5669O
T0715
I0276
CTK3J2047
NSC39117
LTBB002323
2,4,4-Trimethylpentane
2,2,4-Trimethylpentane
UNII-QAB8F5669O
HSDB 5682
OR025414
AK151193
CHEMBL1797261
DTXSID7024370
STL280330
OR111230
OR111229
DSSTox_CID_4370
CHEBI:62805
Pentane,2,4-trimethyl-
ZINC1671132
KB-16243
NSC 39117
CJ-27148
CJ-06116
NSC-39117
2,2,4-Trimethylpentane, analytical standard
2,2,4-Trimethylpentane, Environmental Grade
ANW-31949
AN-21331
SC-81426
DSSTox_GSID_24370
MFCD00008943
DSSTox_RID_77383
AI3-23976
RTR-037033
TR-037033
LS-101778
DB-052475
WLN: 1Y1&1X1&1&1
AKOS009159117
W-109087
BRN 1696876
FT-0609110
2,2,4-Trimethylpentane (Isooctane), pharmaceutical secondary standard
I14-19123
2,2,4-Trimethylpentane, HPLC Grade
Tox21_201127
2,2,4-Trimethylpentane, for HPLC
2,2,4-Trimethylpentane, JIS special grade
540-84-1
(CH3)2CHCH2C(CH3)3
Pentane, 2,2,4-trimethyl-
NCGC00258679-01
NCGC00248930-01
MCULE-3330030399
2,2,4, Trimethyl Pentane Reagent Grade ACS
EINECS 208-759-1
CAS-540-84-1
31921-36-5
2,2,4-Trimethylpentane, ACS spectrophotometric grade, >=99%
MolPort-003-926-821
2,2,4-Trimethylpentane, LR, >=99%
Density Standard 692 kg/m3, H&D Fitzgerald Ltd. Quality
2,2,4-Trimethylpentane, for HPLC, >=99%
2,2,4-Trimethylpentane, Pesticide, 99.5%
2,2,4-Trimethylpentane, ReagentPlus(R), >=99%
2,2,4-Trimethylpentane, anhydrous, 99.8%
2,2,4-Trimethylpentane, >=99.5%, suitable for absorption spectrum analysis
2,2,4-Trimethylpentane, UV HPLC spectroscopic, 99.5%
2,2,4-Trimethylpentane, ACS reagent, >=99.0%
2,2,4-Trimethylpentane, AR, >=99.5%
2,2,4-Trimethylpentane, ASTM, 99.8%
2,2,4-Trimethylpentane, HPLC grade, >=99.7%
2,2,4-Trimethylpentane, ACS reagent, 99.5%
2,2,4-Trimethylpentane, 99% 500ml
2,2,4-Trimethylpentane, for HPLC, >=99.8%
2,2,4-Trimethylpentane, SAJ first grade, >=98.0%
2,2,4-Trimethylpentane, puriss. p.a., ACS reagent
4-01-00-00439 (Beilstein Handbook Reference)
2,2,4-Trimethylpentane, p.a., 99.5%
2,2,4-Trimethylpentane, HPLC Plus, for HPLC, GC, and residue analysis, >=99.5%
2,2,4-Trimethylpentane, puriss. p.a., >=99.5% (GC)
2,2,4-Trimethylpentane, puriss. p.a., ACS reagent, >=99.5% (GC)
InChI=1/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H
Microorganism:

Yes

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
FormulaCH3C(CH3)2CH2CH(CH3)2
PubChem ID10907
Molweight114.232
LogP3.56
Atoms26
Bonds25
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAspergillus FlavusnanaSpraker et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAspergillus Flavusglucose minimal mediumSPME-GC/MSNo