Results for:
chemical Classification: alkylphenols

4-nonylphenol

Compound Details

Synonymous names
4-nonylphenol
4-n-Nonylphenol
104-40-5
p-Nonylphenol
4-nonyl phenol
para-Nonylphenol
Phenol, 4-nonyl-
p-n-Nonylphenol
Phenol, p-nonyl-
para Nonyl phenol
p -n -Nonylphenol
4-Nonyl-Phenol
4-n-Nonyl phenol
DTXSID5033836
CHEBI:34440
MFCD00002396
68081-86-7
4-NP
DTXCID001857
4-tert-nonylphenol
CAS-104-40-5
CCRIS 1251
HSDB 5359
EINECS 203-199-4
UNII-I03GBV4WEL
BRN 2047450
nonyl-phenol
p-nonyl phenol
p-nonyl-phenol
Para-nonyl phenol
4-Nonylphenol, tech.
Spectrum_001973
SpecPlus_000624
P-NONYLPHENOL (ENDOCRINE DISRUPTER)
Spectrum2_001832
Spectrum3_000872
Spectrum4_000712
Spectrum5_002066
4-n-Nonylphenol, 85%
4-n-Nonylphenol, 98%
I03GBV4WEL
BIDD:PXR0002
SCHEMBL15887
BSPBio_002543
KBioGR_001263
KBioSS_002539
SPECTRUM330085
3-06-00-02067 (Beilstein Handbook Reference)
BIDD:ER0006
DivK1c_006720
SPBio_001903
CHEMBL153062
KBio1_001664
KBio2_002530
KBio2_005098
KBio2_007666
KBio3_002043
4-Nonylphenol, analytical standard
Tox21_201241
Tox21_303647
BDBM50410532
CCG-39613
LMPK15010001
STL453644
AKOS015888197
MCULE-5930378829
NCGC00090918-01
NCGC00090918-02
NCGC00090918-03
NCGC00090918-05
NCGC00090918-06
NCGC00090918-07
NCGC00090918-08
NCGC00257420-01
NCGC00258793-01
PD002549
NS00010283
4-n-Nonylphenol 10 microg/mL in Acetonitrile
4-n-Nonylphenol 10 microg/mL in Cyclohexane
4-n-Nonylphenol 100 microg/mL in Cyclohexane
4-Nonylphenol, PESTANAL(R), analytical standard
SR-05000002459
J-001167
Q4545806
SR-05000002459-1
4-Nonylphenol, certified reference material, TraceCERT(R)
Microorganism:

Yes

IUPAC name4-nonylphenol
SMILESCCCCCCCCCC1=CC=C(C=C1)O
InchiInChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3
FormulaC15H24O
PubChem ID1752
Molweight220.35
LogP5.9
Atoms16
Bonds8
H-bond Acceptor1
H-bond Donor1
Chemical Classificationbenzenoids alkylphenols phenols aromatic compounds
CHEBI-ID34440
Supernatural-IDSN0144836

mVOC Specific Details

Boiling Point
DegreeReference
317 °C peer reviewed
Volatilization
The Henry's Law constant for p-nonylphenol is estimated as 3.4X10-5 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 8.175X10-4 mm Hg(1), and water solubility, 7 mg/l(2). This value indicates that p-nonylphenol will volatilize from water surfaces(3,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 1.8 days(3,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 18 days(3,SRC). The volatilization half-life from a model pond (2 meters deep) can be estimated to be about 19.6 days if the effect of adsorption to sediment is ignored(4,SRC); when the effect of maximum adsorption is considered, the half-life increases to 5.8 years(4,SRC).
Literature: (1) Bidelman TF, Renberg L; Chemosphere 14: 1475-81 (1985) (2) Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility. Version 5 (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) USEPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
The Koc of p-nonylphenol is estimated as approximately 32400(SRC), using an experimental log Kow of 5.76(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that p-nonylphenol will be immobile in soil(SRC).
Literature: (1) Itokawa H et al; Chem Pharm Bull 37: 1619-21 (1989) (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)
Vapor Pressure
PressureReference
Vapor pressure = 0.109 Pa at 25 deg CBidleman TF, Renberg L; Chemosphere 14: 1475-81 (1985)
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Putidanablack pepper rootSheoran et al. 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas PutidaLuria Bertani AgarSolvent extraction with dichloro methane, GC/MSno


4-methylphenol

Compound Details

Synonymous names
4-methylphenol
P-CRESOL
106-44-5
4-Cresol
4-Hydroxytoluene
p-Methylphenol
para-Cresol
Phenol, 4-methyl-
p-Hydroxytoluene
p-Tolyl alcohol
p-Kresol
p-Oxytoluene
p-Toluol
p-Cresylic acid
1-Hydroxy-4-methylbenzene
Paracresol
p-Methylhydroxybenzene
1-Methyl-4-hydroxybenzene
Paramethyl phenol
para-Cresylic acid
4-methyl phenol
Cresol, para-
Cresol, p-
p-Kresol [German]
Cresol, p-isomer
FEMA No. 2337
CRESOL, PARA
p-Methyl phenol
4-methyl-phenol
4-methylphenol (p-cresol)
NSC 3696
MFCD00002376
1MXY2UM8NV
CHEMBL16645
DTXSID7021869
CHEBI:17847
NSC-3696
NCGC00091519-04
TOLUENE,4-HYDROXY (PARA-CRESOL)
p-Cresol [UN2076] [Poison, Corrosive]
DSSTox_CID_1869
DTXCID101869
CAS-106-44-5
CCRIS 647
HSDB 1814
EINECS 203-398-6
UNII-1MXY2UM8NV
para cresol
p-Cresylate
p-methyl-phenol
AI3-00150
?p-Cresol
Cresol,p-
Phenol, 4-methyI
p-Cresol, 99%
Spectrum_000850
p-Cresol, High Purity
P-CRESOL [FHFI]
P-CRESOL [HSDB]
P-CRESOL [INCI]
Spectrum2_000765
Spectrum4_001740
Spectrum5_000540
P-CRESOL [MI]
SCHEMBL375
bmse000458
EC 203-398-6
DSSTox_RID_77380
DSSTox_RID_77554
NCIOpen2_001516
WLN: QR D1
DSSTox_GSID_24364
DSSTox_GSID_24858
KBioGR_002160
KBioSS_001330
p-Cresol, analytical standard
BIDD:ER0010
DivK1c_000381
SPECTRUM1500209
p-Cresol, >=99%, FG
SPBio_000810
SCHEMBL7812506
SGCUT00097
HMS501D03
KBio1_000381
KBio2_001330
KBio2_003898
KBio2_006466
DTXSID30236875
DTXSID40185628
NSC3696
PARACRESOL [USP IMPURITY]
NINDS_000381
HMS1920A16
HMS2091I04
Pharmakon1600-01500209
p-Cresol, for synthesis, 98.0%
4-Methylphenol, analytical standard
NSC95259
to_000033
Tox21_113240
Tox21_113445
Tox21_200402
Tox21_201115
Tox21_300029
BDBM50008543
CCG-38990
NSC-95259
NSC756709
STL183323
AKOS000119005
Tox21_113445_1
DB01688
MCULE-2287247927
IDI1_000381
NCGC00013272-01
NCGC00091519-01
NCGC00091519-02
NCGC00091519-03
NCGC00091519-05
NCGC00091519-06
NCGC00091519-07
NCGC00091519-09
NCGC00253980-01
NCGC00257956-01
NCGC00258667-01
4-Methylphenol 10 microg/mL in Methanol
PS-11958
CAS-1319-77-3
p-Cresol, JIS special grade, >=99.0%
SBI-0051322.P003
METACRESOL IMPURITY C [EP IMPURITY]
NS00008242
4-Methylphenol 100 microg/mL in Cyclohexane
EN300-19427
p-Cresol, puriss. p.a., >=99.0% (GC)
AMYLMETACRESOL IMPURITY D [EP IMPURITY]
C01468
AB00051955_02
Q312251
SR-05000002037
J-001591
J-515803
SR-05000002037-1
F1908-0066
Z104473818
InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H
2876-02-0
Microorganism:

Yes

IUPAC name4-methylphenol
SMILESCC1=CC=C(C=C1)O
InchiInChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
FormulaC7H8O
PubChem ID2879
Molweight108.14
LogP1.9
Atoms8
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds phenols alkylphenols
CHEBI-ID17847
Supernatural-IDSN0156844

mVOC Specific Details

Boiling Point
DegreeReference
201.9 °C peer reviewed
Volatilization
The Henry's Law constant for p-cresol is 1.0X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that p-cresol 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 approximately 38 days(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 approximately 281 days(SRC). p-Cresol's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). p-Cresol may volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.11 mm Hg at 25 °C(3).
Soil Adsorption
A Koc of 49 was measured for o-cresol in a Brookston clay loam soil using OECD Guideline 106(1). Based on measured Freundlich isotherms for p-cresol in five different horizon soils (organic content of 0.3 to 0.9%)(2), the Koc ranged from 27 to 251 with an average of 173(SRC). Other reported Koc values include a Koc of 500 in soil and 645 in a sediment(3). According to a classification scheme(4), these Koc values indicate that p-cresol is expected to have very high to moderate mobility in soil.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAZhu et al. 2010
ProkaryotaStaphylococcus AureusNANAZhu et al. 2010
ProkaryotaEscherichia ColiNANADevaraj et al. 2018
ProkaryotaShigella SonneiChina Center of Industrial Culture collectionWang et al. 2018
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
EukaryotaPhoma Sp.nanaNaznin et al. 2014
EukaryotaTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
EukaryotaTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
ProkaryotaClostridium Difficilenastool specimens, from patients infected with clostridium difficileKuppusami et al. 2015
ProkaryotaPaenibacillus Polymyxacollection TU GrazRybakova et al. 2017
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaTSBSESI-MSno
ProkaryotaStaphylococcus AureusTSBSESI-MSno
ProkaryotaEscherichia ColiTSATD/GC-MSno
ProkaryotaShigella SonneiSodium chloride brothSPME, GC-MSno
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
EukaryotaPhoma Sp.naSPME-GC/MSno
EukaryotaTuber Aestivumn/aGas chromatography-olfactometry (GC-O)no
EukaryotaTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)no
ProkaryotaClostridium Difficilebrain heart infusion agar with 7% horse bloodPTR-ToF-MSno
ProkaryotaPaenibacillus PolymyxaGC-MS / SPMEno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno


2-propan-2-ylphenol

Mass-Spectra

Compound Details

Synonymous names
2-Isopropylphenol
88-69-7
O-ISOPROPYLPHENOL
o-Hydroxycumene
2-(1-Methylethyl)phenol
ISOPROPYLPHENOL
o-Cumenol
1-Hydroxy-2-isopropylbenzene
Phenol, o-isopropyl-
2-propan-2-ylphenol
Phenol, 2-(1-methylethyl)-
2-(propan-2-yl)phenol
Prodox 131
ISOPROPYLPHENOL, ORTHO
2-Isopropyl phenol
1-Hydroxy-3-isopropylbenzene
2-Isopropyl-Phenol
Isopropylphenol, o-
ortho-isopropylphenol
FEMA No. 3461
2-Hydroxycumene
NSC 5103
25168-06-3
CHEMBL30018
DTXSID2044391
CHEBI:38506
B2899Z0Q2U
NSC-5103
MFCD00002224
Cumenol, o-
cumenol
o-isopropyl phenol
EINECS 201-852-8
BRN 1363322
UNII-B2899Z0Q2U
isopropyl phenol
isopropyl-phenol
AI3-18550
2-(1-Methylethyl)phenol; Propofol Imp. C (EP); Propofol Impurity C
o-isopropyl-phenol
0-isopropyl phenol
2-iso-propylphenol
Phenol, isopropyl-
ortho-isopropyl phenol
2-Isopropylphenol, 98%
UNII-7UD6MUG48S
2-(1-Methylethyl)-Phenol
7UD6MUG48S
ISOPROPYLPHENOL, 2-
SCHEMBL43297
4-06-00-03210 (Beilstein Handbook Reference)
SCHEMBL8988162
DTXCID0024391
2-(1-Methylethyl)phenol, 9CI
FEMA 3461
2-ISOPROPYLPHENOL [FHFI]
NSC5103
3f36
2-Isopropylphenol, >=98%, FG
EINECS 246-699-8
Tox21_302062
BDBM50409533
STL453618
AKOS000120752
MCULE-1601888573
CAS-88-69-7
NCGC00255940-01
BP-10159
PD055451
PROPOFOL IMPURITY C [EP IMPURITY]
METACRESOL IMPURITY H [EP IMPURITY]
I0173
NS00021381
EN300-20953
W-100389
Q27117882
F0001-2189
Z104485440
InChI=1/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H
IP0
Microorganism:

No

IUPAC name2-propan-2-ylphenol
SMILESCC(C)C1=CC=CC=C1O
InchiInChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
FormulaC9H12O
PubChem ID6943
Molweight136.19
LogP2.9
Atoms10
Bonds1
H-bond Acceptor1
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds phenols alkylphenols
CHEBI-ID38506
Supernatural-IDSN0053323

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Melanosporumn/an/ano


2-ethylphenol

Mass-Spectra

Compound Details

Synonymous names
2-ETHYLPHENOL
90-00-6
o-Ethylphenol
Phlorol
Phenol, o-ethyl-
Phenol, 2-ethyl-
ETHYLPHENOL
1-Ethyl-2-hydroxybenzene
1-Hydroxy-2-ethylbenzene
Phenol, ethyl-
Florol
o-Ethyl phenol
2-Ethyl-phenol
25429-37-2
NSC 10112
o-Hydroxyethylbenzene
MFCD00002249
DTXSID1022479
CHEBI:34275
355O0P4JU7
NSC-10112
Florol [Czech]
DTXCID702479
CAS-90-00-6
Benzene, 1-ethyl-2-hydroxy-
CCRIS 6038
HSDB 5267
EINECS 201-958-4
BRN 1099397
UNII-C27Y543KVA
UNII-355O0P4JU7
2-ethyl phenol
2-Ethylphenol, 99%
2-ETHYLPHENOL [MI]
SCHEMBL51108
4-06-00-03011 (Beilstein Handbook Reference)
BIDD:ER0661
C27Y543KVA
CHEMBL321029
SGCUT00114
NSC10112
STR06133
to_000008
Tox21_202327
Tox21_302885
AKOS000119353
MCULE-1491819809
NCGC00091780-01
NCGC00091780-02
NCGC00256439-01
NCGC00259876-01
2-Ethylphenol 100 microg/mL in Methanol
SY012952
2-Ethylphenol 1000 microg/mL in Methanol
DB-021047
METACRESOL IMPURITY E [EP IMPURITY]
CS-0152504
E0160
NS00020546
EN300-20199
A15993
G69374
2-Ethylphenol, PESTANAL(R), analytical standard
J-509333
Q27115959
Z104477226
InChI=1/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H
JZ1
Microorganism:

Yes

IUPAC name2-ethylphenol
SMILESCCC1=CC=CC=C1O
InchiInChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
FormulaC8H10O
PubChem ID6997
Molweight122.16
LogP2.5
Atoms9
Bonds1
H-bond Acceptor1
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds phenols alkylphenols
CHEBI-ID34275
Supernatural-IDSN0158064

mVOC Specific Details

Boiling Point
DegreeReference
204.5 °C peer reviewed
Volatilization
The Henry's Law constant for 2-ethylphenol is estimated as 4.6X10-6 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 0.153 mm Hg at 25 deg C(1), and water solubility, 5340 mg/L at 25 deg C(2). This value indicates that 2-ethylphenol will volatilize from water surfaces(3,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 9 days(3,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 68 days(3,SRC). 2-Ethylphenol's values for vapor pressure(1) and estimated Henry's Law constant(1,2,SRC) indicate that volatilization from dry and moist soil surfaces is possible, but is not likely to be a major fate process for this compound(SRC).
Literature: (1) Biddiscombe DP et al; J Chem Soc. pp. 5764-8 (1963) (2) Mueller M, Klein W; Chemosphere 25: 769-82 (1992) (3) 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 2-ethylphenol is estimated as approximately 530(SRC), using a measured log Kow of 2.47(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 2-ethylphenol has moderate to low mobility in soil(SRC).
Literature: (1) Hansch C, Leo AJ; Pomona College Medicinal Chemistry Project. Claremont, CA. Log P Database (1987) (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)
Vapor Pressure
PressureReference
0.153 mm Hg at 25 deg C.Biddiscombe DP et al; J Chem Soc pp. 5764-8 (1963)
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaSerratia Proteamaculansn/aNAErcolini et al. 2009
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


4-(2-methylbutan-2-yl)phenol

Compound Details

Synonymous names
4-tert-Amylphenol
80-46-6
4-tert-Pentylphenol
p-tert-Pentylphenol
p-tert-Amylphenol
4-t-Amylphenol
4-(2-methylbutan-2-yl)phenol
4-(1,1-DIMETHYLPROPYL)PHENOL
Pentaphen
Amilphenol
Amilfenol
tert-Amylphenol
Ptap
Phenol, 4-(1,1-dimethylpropyl)-
Amyl phenol 4T
Phenol, p-tert-pentyl-
Ucar amyl phenol 4T
p-t-Pentylphenol
p-(1,1-Dimethylpropyl)phenol
4-(tert-pentyl)phenol
2-Methyl-2-p-hydroxyphenylbutane
4-(1,1-Dimethylpropyl)-1-phenol
1-Hydroxy-4-(1,1-dimethylpropyl)benzene
4-t-pentylphenol
Phenol, p-(tert-pentyl)-
MFCD00002369
NSC 403672
6NP9LYK846
CHEMBL195693
DTXSID8021771
CHEBI:35096
NSC-403672
NCGC00091655-02
p-(.alpha.,.alpha.-Dimethylpropyl)phenol
Phenol,1-dimethylpropyl)-
para-tert-Amylphenol
DTXCID001771
Caswell No. 050
WLN: QR D1X1&1&1
p-t-amylphenol
CAS-80-46-6
CCRIS 4693
p-(tert-Amyl)phenol
HSDB 5236
EINECS 201-280-9
p-(alpha,alpha-Dimethylpropyl)phenol
EPA Pesticide Chemical Code 064101
AMYLPHENOL, P-TERT-
BRN 1908224
UNII-6NP9LYK846
p-tertamylphenol
AI3-00460
p-t-Amyl phenol
Nipacide PTAP
Pentaphen 67
Para-tertiary amylphenol
4-tert-Amylphenol, 99%
EC 201-280-9
AMYLPHENOL [MART.]
SCHEMBL49704
4-06-00-03383 (Beilstein Handbook Reference)
MLS002152935
BIDD:ER0210
NRZWYNLTFLDQQX-UHFFFAOYSA-
NSC4965
P-TERT-PENTYLPHENOL [MI]
p-(1,1-Dimethyl propyl) phenol
4-(1,1-Dimethyl-propyl)-phenol
HMS3039M10
NSC-4965
Tox21_111159
Tox21_202351
Tox21_300088
BDBM50410536
NSC403672
AKOS000119604
Tox21_111159_1
4-tert-Amylphenol, analytical standard
MCULE-4223490735
4-(1,1-DIMETHYLPROPYL)-PHENOL
1-Hydroxy-4-(2-methyl-2-butyl)benzene
NCGC00091655-01
NCGC00091655-03
NCGC00091655-04
NCGC00091655-05
NCGC00254041-01
NCGC00259900-01
AC-16506
SMR001224530
DB-000247
A0460
AM20041188
CS-0152629
NS00004107
4-(1,1-DIMETHYLPROPYL)PHENOL [HSDB]
EN300-20303
A24574
E76129
P-(1,1-Dimethylpropyl)phenoL;Para-tert-amylphenol
W-109280
Q26840951
Z104477686
InChI=1/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
Microorganism:

Yes

IUPAC name4-(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)C1=CC=C(C=C1)O
InchiInChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
FormulaC11H16O
PubChem ID6643
Molweight164.24
LogP3.9
Atoms12
Bonds2
H-bond Acceptor1
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds phenols alkylphenols
CHEBI-ID35096
Supernatural-IDSN0253707

mVOC Specific Details

Boiling Point
DegreeReference
262.5 °C peer reviewed
Volatilization
The Henry's Law constant for 4-(1,1-dimethylpropyl)phenol is estimated as 2.0X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 2.00X10-3 mm Hg(1), and water solubility, 1.68X10+2 mg/L(2). This Henry's Law constant indicates that 4-(1,1-dimethylpropyl)phenol is expected to volatilize from water surfaces(3). 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)(3) is estimated as 18 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 140 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 87 months if adsorption is considered(4). 4-(1,1-Dimethylpropyl)phenol's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 4-(1,1-Dimethylpropyl)phenol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Soil Adsorption
The Koc of 4-(1,1-dimethylpropyl)phenol is estimated as 3.7X10+3(SRC), using a log Kow of 4.03(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 4-(1,1-dimethylpropyl)phenol is expected to have slight mobility in soil.

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium TuberculosisNANAMellors et al. 2018
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium Tuberculosis7H9TD/GCxGC-MSno