Results for:
PubChem ID: 7868

2,4,4-trimethylpent-1-ene

Mass-Spectra

Compound Details

Synonymous names
2,4,4-TRIMETHYL-1-PENTENE
Diisobutylene
107-39-1
2,4,4-Trimethylpent-1-ene
25167-70-8
Pentene, 2,4,4-trimethyl-
1-Pentene, 2,4,4-trimethyl-
2,4,4-TRIMETHYLPENTENE
Diisobutene
2,2,4-Trimethyl-4-pentene
1-Methyl-1-neopentylethylene
NSC-8701
2,4,4-trimethylpentene-1
N69L73ADVF
DTXSID4026765
NSC-73942
2,4-Trimethyl-1-pentene
2,4-Trimethyl-4-pentene
1-Pentene,4,4-trimethyl-
MFCD00008855
HSDB 1442
EINECS 203-486-4
NSC 73942
UNII-N69L73ADVF
BRN 1098309
a-Diisobutylene
AI3-30049
Diisobutylene (DIB)
DSSTox_CID_6765
Isooctene(7ci,8ci,9ci)
DSSTox_RID_78589
TMP-1
DSSTox_GSID_27851
4-01-00-00892 (Beilstein Handbook Reference)
2,4,4 trimethyl-1-pentene
2,4,4-trimethyl-pentene-1
DTXCID806765
CHEMBL3186786
NSC8701
NSC73942
(tert-C4H9)CH2C(CH3)=CH2
Tox21_200435
Tox21_202554
2,4,4-Trimethyl-1-pentene, 96%
2,4,4-Trimethyl-1-pentene, 99%
AKOS015903731
NCGC00166004-01
NCGC00166004-02
NCGC00257989-01
NCGC00260103-01
CAS-107-39-1
LS-13500
CAS-25167-70-8
2,4,4-TRIMETHYL-1-PENTENE [HSDB]
NS00005687
T0665
D92377
J-001894
Q3030100
W-109188
InChI=1/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H
1-Pentene, 2,4,4-trimethyl-; 2,4,4-Trimethyl-1-pentene; 1-Methyl-1-neopentylethylene; 2,2,4-Trimethyl-4-pentene; NSC 73942; NSC 8701
Diisobutylene, technical, >=90% (3 parts 2,4,4-trimethyl-1-pentene + 1 part 2,4,4-trimethyl-2-pentene, GC)
Microorganism:

Yes

IUPAC name2,4,4-trimethylpent-1-ene
SMILESCC(=C)CC(C)(C)C
InchiInChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3
FormulaC8H16
PubChem ID7868
Molweight112.21
LogP3.7
Atoms8
Bonds2
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkenes
Supernatural-IDSN0098177

mVOC Specific Details

Boiling Point
DegreeReference
101.4 °C peer reviewed
Volatilization
The Henry's Law constant for 2,4,4-trimethyl-1-pentene is estimated as 0.746 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 2,4,4-trimethyl-1-pentene is expected to volatilize rapidly 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 1.082 hr 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 4.2 days(SRC). 2,4,4-Trimethyl-1-pentene's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 2,4,4-trimethyl-1-pentene from dry soil surfaces may exist(SRC) based upon a vapor pressure of 44.7 mm Hg(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for 2,4,4-trimethyl-1-pentene can be estimated to be about 275(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2,4,4-trimethyl-1-pentene is expected to have moderate mobility in soil.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
44.7 mm Hg @ 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas Fragin/an/ano