Results for:
PubChem ID: 8814

4-(2,4,4-trimethylpentan-2-yl)phenol

Mass-Spectra

Compound Details

Synonymous names
4-tert-Octylphenol
140-66-9
4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOL
4-(2,4,4-trimethylpentan-2-yl)phenol
4-t-Octylphenol
p-tert-Octylphenol
Phenol, 4-(1,1,3,3-tetramethylbutyl)-
p-Terc.oktylfenol
para-tert-Octylphenol
p-(1,1,3,3-Tetramethylbutyl)phenol
Phenol, p-(tert-octyl)-
p-Octylphenol (VAN)
P-T-Octylphenol
Phenol, p-(1,1,3,3-tetramethylbutyl)-
HSDB 5411
UNII-IOY9FVU3J3
IOY9FVU3J3
NSC 5427
EINECS 205-426-2
BRN 0513992
CCRIS 8947
DTXSID9022360
AI3-10011
p-(1',1',3',3'-Tetramethylbutyl)fenol
NSC-5427
NSC-7248
tert-Octylphenol, flaked
p-(1,1,3,3-tetramethylbutyl)-phenol
4-(TERT-OCTYL)PHENOL
OCTYLPHENOL, 4-TERT-
CHEMBL259327
DTXCID602360
CHEBI:34445
EC 205-426-2
4-06-00-03484 (Beilstein Handbook Reference)
MFCD00002368
NCGC00164127-02
NCGC00164127-03
p-(1',1',3',3'-Tetramethylbutyl)phenol
4-(2,4,4-TRIMETHYL-2-PENTANYL)PHENOL
p-(1,3,3-Tetramethylbutyl)phenol
4-(1,3,3-Tetramethylbutyl)phenol
p-terc.Oktylfenol [Czech]
p-(1',3',3'-Tetramethylbutyl)phenol
CAS-140-66-9
p-(tert-octyl)phenol
4-tertiary-octylphenol
WLN: QR DX1 & 1 & 1X1 & 1 & 1
Octylphenol pt
4mga
27L
p-tert.-octylphenol
4-tert-octyl-phenol
4-tert.-octylphenol
p-(Tert-octyl)-Phenol
para-tert.-octyl phenol
p-Terc.oktylfenol(Czech)
4-tert-Octylphenol, 97%
SCHEMBL10141
BIDD:ER0044
NSC5427
NSC7248
HY-B1941
Tox21_112084
Tox21_400011
BBL027379
BDBM50423506
STK594853
AKOS005516422
Tox21_112084_1
CCG-275197
4-(1,1,3,3-tetramethylbutyl)-phenol
4-tert-Octylphenol, analytical standard
NCGC00164127-01
NCGC00164127-04
NCGC00164127-05
NCGC00164127-06
NCGC00164127-07
NCGC00181157-01
4-(1,1,3,3-tetramethyl-butyl)-phenol
VS-08533
DB-063344
Phenol, p- (1,1,3,3-tetramethylbutyl)-
CS-0013994
NS00008649
p-(1',1',3', 3'-Tetramethylbutyl)phenol
Phenol, 4- (1,1,3,3-tetramethylbutyl)-
T0144
EN300-20811
E77202
SBI-0653856.0001
SR-01000944308
J-523827
SR-01000944308-2
W-108198
4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOL [HSDB]
BRD-K64273664-001-01-6
Q15632771
4-(1,1,3,3-Tetramethylbutyl)phenol (ACD/Name 4.0)
Z104483006
4-tert-Octylphenol, certified reference material, TraceCERT(R)
InChI=1/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H
Microorganism:

Yes

IUPAC name4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)C1=CC=C(C=C1)O
InchiInChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3
FormulaC14H22O
PubChem ID8814
Molweight206.32
LogP5
Atoms15
Bonds3
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols benzenoids
CHEBI-ID34445
Supernatural-IDSN0153824

mVOC Specific Details

Boiling Point
DegreeReference
158 deg C @ 2 kPaGerhartz, W. (exec ed.). Ullmann's Encyclopedia of Industrial Chemistry. 5th ed.Vol A1: Deerfield Beach, FL: VCH Publishers, 1985 to Present., p. VA19 336
Volatilization
The Henry's Law constant for 4-(1,1,3,3-tetramethylbutyl)phenol is estimated as 6.9X10-6 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 4-(1,1,3,3-tetramethylbutyl)phenol will volatilize from water surfaces(2,SRC). 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) is estimated as approximately 8 days(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 61 days(2,SRC). The Henry's Law constant(1,SRC) indicates that volatilization from moist soil may occur(SRC).
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)
Soil Adsorption
The Koc of 4-(1,1,3,3-tetramethylbutyl)phenol is estimated as approximately 18,000(SRC), using an estimated log Kow of 5.28(1,SRC) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 4-(1,1,3,3-tetramethylbutyl)phenol will be immobile in soil(SRC). However, this compound was measured in wells down gradient from the flooding basins (0.17 ug/L) during rapid infiltration of primary sewage (containing 4-(1,1,3,3-tetramethylbutyl)phenol at 0.79 ug/L) at a kame site(4). Sorption processes did not appear to completely control the movement of this compound through soil(4). This compound was again present in wells down gradient from the initial site(at 0.01-0.017 ug/L) at another rapid infiltration site in Arizona (4-(1,1,3,3-tetramethylbutyl)phenol initially present at 0.757 ug/L); here, removal of 4-(1,1,3,3-tetramethylbutyl)phenol was attributed mainly to sorption processes as the sewage had been through secondary treatment(5).
Literature: (1) Meylan WM, Howard PH; J Pharm Sci 84: 83-92 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983) (4) Hutchins SR et al; Water Res 18: 1025-36 (1984) (5) Tomson MB et al; Water Res 15: 1109-16 (1981)
Vapor Pressure
PressureReference
4.7X10-3 kPa at 74 deg CBoublik T et al; The Vapor Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of some Pure Substances in the Normal and Low Pressure Region. Amsterdam, Netherlands: Elsevier Sci Publ V17 (1984)
MS-Links
1D-NMR-Links
Massbank-Links

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