Results for:
Species: Carnobacterium divergens 9P

Compound Details

Synonymous names
methylbenzene
methylbenzol
Phenylmethane
Benzylidyne radical
paratoluene
methacide
monomethyl benzene
YXFVVABEGXRONW-UHFFFAOYSA-N
Anisen
Cresyl
Dracyl
Otoline
Tolueen
Toluen
toluene
Toluene, Spectrophotometric Grade
Tolueno
toluol
Toluolo
methyl-Benzene
phenyl methane
para-toluene
1-Methylbenzene
2-methylbenzene
4-methylbenzene
p-toluene
Toluene HPLC grade
Toluene, analytical standard
Toluene, anhydrous
Toluene, Environmental Grade
Toluene, Semiconductor Grade
AC1L1ATE
tolu-sol
Toluene ACS Grade
Toluene Reagent Grade ACS
toluene-
antisal 1a
Benzene, methyl
4i7k
Toluene disproportionation catalyst ZA-90
2-methyl benzene
AC1L4W1C
ACMC-20egwh
Toluene (Technical)
Toluene, ACS reagent
Toluene, HPLC Grade
Toluene, suitable for determination of dioxins
CHEMBL9113
Residual Solvent - Toluene
Toluene, for HPLC
Tolueno [Spanish]
Toluolo [Italian]
Benzene, methyl-
GTPL5481
Methane, phenyl-
PHENYL, METHYL-
Tolueen [Dutch]
TOLUENE- D8
Toluene, pharmaceutical secondary standard; traceable to USP
CP 25
LS-26
Toluen [Czech]
Toluene GC, for residue analysis
UN1294
3FPU23BG52
HSDB 131
S0638
WLN: 1R
BIDD:ER0288
RL00380
C01455
CCRIS 2366
LTBB002867
OTOLINE (9CI)
RCRA waste number U220
UNII-3FPU23BG52
ZINC967534
NSC406333
OR034283
OR079732
OR199992
OR242367
OR252118
OR256430
OR274999
OR328992
UN 1294
ZB015462
300204X
A801937
CHEBI:17578
DSSTox_CID_1360
NCI-C07272
AN-42912
ANW-44012
DSSTox_GSID_21360
KB-54750
SC-19104
BDBM50008558
Caswell No. 859
DSSTox_RID_76107
MFCD00008512
Toluene, 99.5%
Toluene, LR, >=99%
AI3-02261
NSC 406333
NSC-406333
RTR-002003
TR-002003
AKOS015840411
EPA Pesticide Chemical Code 080601
I01-4407
RCRA waste no. U220
Toluene, ACS spectrophotometric grade, >=99.5%
ZINC100116646
FT-0626841
FT-0654077
FT-0659221
Toluene, Laboratory Reagent, >=99.3%
Toluene, suitable for scintillation, >=99.7%
Poly(1,4-phenylenemethylene)(9CI)
Toluene, 99% 1L
Toluene, anhydrous, 99.8%
Toluene, purification grade, 99.8%
Toluene, LR, rectified, 99%
Toluene, technical grade, 95.0%
Tox21_111042
Tox21_201224
108-88-3
Toluene, ACS reagent, >=99.5%
Toluene, AR, >=99.5%
Toluene, ASTM, 99.5%
Toluene, PRA grade, >=99.8%
Toluene, UV HPLC spectroscopic, 99.5%
MCULE-4817136027
NCGC00090939-01
NCGC00090939-02
NCGC00090939-03
NCGC00258776-01
Toluene, for HPLC, >=99.8%
Toluene, for HPLC, >=99.9%
Toluene, HPLC grade, 99.8%
Toluene, JIS special grade, >=99.5%
Toluene, LR, sulfur free, 99%
CAS-108-88-3
EINECS 203-625-9
Toluene, for HPLC, 99.9%
Toluene, SAJ first grade, >=99.0%
50643-04-4
Toluene [UN1294] [Flammable liquid]
941-EP0930075A1
941-EP2269975A2
941-EP2269977A2
941-EP2269978A2
941-EP2269979A1
941-EP2269985A2
941-EP2269986A1
941-EP2269987A1
941-EP2269988A2
941-EP2269989A1
941-EP2269990A1
941-EP2269991A2
941-EP2269992A1
941-EP2269993A1
941-EP2269995A1
941-EP2269997A2
941-EP2270000A1
941-EP2270001A1
941-EP2270002A1
941-EP2270003A1
941-EP2270004A1
941-EP2270006A1
941-EP2270008A1
941-EP2270009A1
941-EP2270010A1
941-EP2270011A1
941-EP2270014A1
941-EP2270101A1
941-EP2270113A1
941-EP2270114A1
941-EP2270505A1
941-EP2272509A1
941-EP2272516A2
941-EP2272517A1
941-EP2272537A2
941-EP2272813A2
941-EP2272817A1
941-EP2272822A1
941-EP2272825A2
941-EP2272827A1
941-EP2272828A1
941-EP2272829A2
941-EP2272830A1
941-EP2272831A1
941-EP2272832A1
941-EP2272834A1
941-EP2272835A1
941-EP2272837A1
941-EP2272838A1
941-EP2272839A1
941-EP2272840A1
941-EP2272841A1
941-EP2272842A1
941-EP2272843A1
941-EP2272844A1
941-EP2272847A1
941-EP2272848A1
941-EP2272849A1
941-EP2272935A1
941-EP2274983A1
941-EP2275102A1
941-EP2275395A2
941-EP2275401A1
941-EP2275403A1
941-EP2275404A1
941-EP2275407A1
941-EP2275409A1
941-EP2275410A1
941-EP2275411A2
941-EP2275413A1
941-EP2275414A1
941-EP2275415A2
941-EP2275416A1
941-EP2275418A1
941-EP2275427A1
941-EP2275469A1
941-EP2277848A1
941-EP2277858A1
941-EP2277861A1
941-EP2277865A1
941-EP2277867A2
941-EP2277871A1
941-EP2277875A2
941-EP2277877A1
941-EP2277878A1
941-EP2277880A1
941-EP2277881A1
941-EP2279750A1
941-EP2280000A1
941-EP2280001A1
941-EP2280003A2
941-EP2280004A1
941-EP2280005A1
941-EP2280006A1
941-EP2280007A1
941-EP2280008A2
941-EP2280009A1
941-EP2280010A2
941-EP2280011A1
941-EP2280012A2
941-EP2280014A2
941-EP2280020A1
941-EP2280021A1
941-EP2281563A1
941-EP2281810A1
941-EP2281812A1
941-EP2281813A1
941-EP2281815A1
941-EP2281817A1
941-EP2281818A1
941-EP2281819A1
941-EP2281820A2
941-EP2281821A1
941-EP2281822A1
941-EP2281899A2
941-EP2284148A1
941-EP2284149A1
941-EP2284150A2
941-EP2284151A2
941-EP2284152A2
941-EP2284153A2
941-EP2284155A2
941-EP2284156A2
941-EP2284157A1
941-EP2284158A1
941-EP2284159A1
941-EP2284160A1
941-EP2284164A2
941-EP2284165A1
941-EP2284167A2
941-EP2284168A2
941-EP2284169A1
941-EP2284170A1
941-EP2284172A1
941-EP2284174A1
941-EP2284920A1
941-EP2286811A1
941-EP2286915A2
941-EP2287140A2
941-EP2287141A1
941-EP2287147A2
941-EP2287148A2
941-EP2287150A2
941-EP2287152A2
941-EP2287153A1
941-EP2287154A1
941-EP2287155A1
941-EP2287156A1
941-EP2287157A1
941-EP2287159A1
941-EP2287161A1
941-EP2287162A1
941-EP2287165A2
941-EP2287166A2
941-EP2287167A1
941-EP2287168A2
941-EP2287940A1
941-EP2289509A2
941-EP2289510A1
941-EP2289868A1
941-EP2289876A1
941-EP2289877A1
941-EP2289879A1
941-EP2289883A1
941-EP2289884A1
941-EP2289885A1
941-EP2289887A2
941-EP2289888A2
941-EP2289890A1
941-EP2289892A1
941-EP2289893A1
941-EP2289894A2
941-EP2289896A1
941-EP2289897A1
941-EP2289965A1
941-EP2292227A2
941-EP2292228A1
941-EP2292233A2
941-EP2292586A2
941-EP2292589A1
941-EP2292592A1
941-EP2292593A2
941-EP2292595A1
941-EP2292596A2
941-EP2292597A1
941-EP2292599A1
941-EP2292601A1
941-EP2292602A1
941-EP2292603A1
941-EP2292604A2
941-EP2292606A1
941-EP2292607A2
941-EP2292609A1
941-EP2292610A1
941-EP2292612A2
941-EP2292615A1
941-EP2292617A1
941-EP2292618A1
941-EP2292619A1
941-EP2292620A2
941-EP2292621A1
941-EP2292622A1
941-EP2292624A1
941-EP2292628A2
941-EP2292629A1
941-EP2293650A1
941-EP2295053A1
941-EP2295399A2
941-EP2295401A2
941-EP2295406A1
941-EP2295407A1
941-EP2295409A1
941-EP2295410A1
941-EP2295411A1
941-EP2295412A1
941-EP2295413A1
941-EP2295414A1
941-EP2295415A1
941-EP2295416A2
941-EP2295417A1
941-EP2295418A1
941-EP2295419A2
941-EP2295420A1
941-EP2295421A1
941-EP2295423A1
941-EP2295425A1
941-EP2295426A1
941-EP2295427A1
941-EP2295429A1
941-EP2295432A1
941-EP2295433A2
941-EP2295437A1
941-EP2295438A1
941-EP2295439A1
941-EP2295503A1
941-EP2298312A1
941-EP2298313A1
941-EP2298729A1
941-EP2298731A1
941-EP2298734A2
941-EP2298735A1
941-EP2298736A1
941-EP2298737A1
941-EP2298739A1
941-EP2298740A1
941-EP2298741A1
941-EP2298742A1
941-EP2298743A1
941-EP2298744A2
941-EP2298745A1
941-EP2298746A1
941-EP2298747A1
941-EP2298748A2
941-EP2298749A1
941-EP2298750A1
941-EP2298751A2
941-EP2298752A1
941-EP2298753A1
941-EP2298754A1
941-EP2298755A1
941-EP2298756A1
941-EP2298757A2
941-EP2298758A1
941-EP2298759A1
941-EP2298761A1
941-EP2298763A1
941-EP2298764A1
941-EP2298765A1
941-EP2298767A1
941-EP2298768A1
941-EP2298770A1
941-EP2298771A2
941-EP2298772A1
941-EP2298774A1
941-EP2298775A1
941-EP2298776A1
941-EP2298777A2
941-EP2298778A1
941-EP2298779A1
941-EP2298780A1
941-EP2298783A1
941-EP2298828A1
941-EP2299326A1
941-EP2299509A1
941-EP2299510A1
941-EP2299785A1
941-EP2301536A1
941-EP2301538A1
941-EP2301627A1
941-EP2301911A1
941-EP2301918A1
941-EP2301919A1
941-EP2301920A1
941-EP2301921A1
941-EP2301922A1
941-EP2301923A1
941-EP2301924A1
941-EP2301925A1
941-EP2301926A1
941-EP2301927A1
941-EP2301928A1
941-EP2301929A1
941-EP2301930A1
941-EP2301931A1
941-EP2301932A1
941-EP2301933A1
941-EP2301934A1
941-EP2301935A1
941-EP2301936A1
941-EP2301937A1
941-EP2301939A1
941-EP2301940A1
941-EP2301983A1
941-EP2302003A1
941-EP2302015A1
941-EP2305219A1
941-EP2305250A1
941-EP2305254A1
941-EP2305257A1
941-EP2305625A1
941-EP2305627A1
941-EP2305633A1
941-EP2305636A1
941-EP2305637A2
941-EP2305640A2
941-EP2305641A1
941-EP2305642A2
941-EP2305643A1
941-EP2305646A1
941-EP2305647A1
941-EP2305648A1
941-EP2305649A1
941-EP2305650A1
941-EP2305651A1
941-EP2305652A2
941-EP2305655A2
941-EP2305656A1
941-EP2305658A1
941-EP2305659A1
941-EP2305660A1
941-EP2305662A1
941-EP2305664A1
941-EP2305666A1
941-EP2305667A2
941-EP2305668A1
941-EP2305669A1
941-EP2305671A1
941-EP2305672A1
941-EP2305674A1
941-EP2305675A1
941-EP2305676A1
941-EP2305677A1
941-EP2305679A1
941-EP2305680A2
941-EP2305682A1
941-EP2305684A1
941-EP2305685A1
941-EP2305686A1
941-EP2305687A1
941-EP2305688A1
941-EP2305695A2
941-EP2305696A2
941-EP2305697A2
941-EP2305698A2
941-EP2305769A2
941-EP2305808A1
941-EP2305825A1
941-EP2306788A1
941-EP2306789A1
941-EP2308471A1
941-EP2308479A2
941-EP2308492A1
941-EP2308510A1
941-EP2308562A2
941-EP2308812A2
941-EP2308828A2
941-EP2308831A1
941-EP2308833A2
941-EP2308838A1
941-EP2308839A1
941-EP2308840A1
941-EP2308841A2
941-EP2308843A1
941-EP2308844A2
941-EP2308845A2
941-EP2308846A2
941-EP2308848A1
941-EP2308849A1
941-EP2308850A1
941-EP2308851A1
941-EP2308853A1
941-EP2308854A1
941-EP2308857A1
941-EP2308858A1
941-EP2308861A1
941-EP2308862A1
941-EP2308864A1
941-EP2308865A1
941-EP2308867A2
941-EP2308868A1
941-EP2308869A1
941-EP2308870A2
941-EP2308871A1
941-EP2308872A1
941-EP2308873A1
941-EP2308874A1
941-EP2308875A1
941-EP2308876A1
941-EP2308877A1
941-EP2308879A1
941-EP2308880A1
941-EP2308882A1
941-EP2308926A1
941-EP2308960A1
941-EP2309564A1
941-EP2309584A1
941-EP2311455A1
941-EP2311464A1
941-EP2311801A1
941-EP2311802A1
941-EP2311803A1
941-EP2311804A2
941-EP2311805A1
941-EP2311806A2
941-EP2311807A1
941-EP2311808A1
941-EP2311811A1
941-EP2311813A1
941-EP2311814A1
941-EP2311815A1
941-EP2311816A1
941-EP2311817A1
941-EP2311818A1
941-EP2311820A1
941-EP2311822A1
941-EP2311823A1
941-EP2311824A1
941-EP2311826A2
941-EP2311827A1
941-EP2311829A1
941-EP2311830A1
941-EP2311831A1
941-EP2311835A1
941-EP2311836A1
941-EP2314295A1
941-EP2314558A1
941-EP2314571A2
941-EP2314574A1
941-EP2314575A1
941-EP2314576A1
941-EP2314577A1
941-EP2314578A1
941-EP2314579A1
941-EP2314581A1
941-EP2314582A1
941-EP2314583A1
941-EP2314585A1
941-EP2314586A1
941-EP2314587A1
941-EP2314588A1
941-EP2314590A1
941-EP2314591A1
941-EP2314593A1
941-EP2315303A1
941-EP2315502A1
941-EP2316452A1
941-EP2316457A1
941-EP2316824A1
941-EP2316825A1
941-EP2316826A1
941-EP2316827A1
941-EP2316829A1
941-EP2316831A1
941-EP2316832A1
941-EP2316833A1
941-EP2316835A1
941-EP2316836A1
941-EP2370383A2
941-EP2371795A1
941-EP2371797A1
941-EP2371798A1
941-EP2371800A1
941-EP2371804A1
941-EP2371805A1
941-EP2371810A1
941-EP2371811A2
941-EP2371812A1
941-EP2371813A1
941-EP2371814A1
941-EP2371831A1
941-EP2372804A1
941-EP2374454A1
941-EP2374783A1
941-EP2374787A1
941-EP2374788A1
941-EP2374790A1
941-EP2374895A1
941-EP2377841A1
941-EP2377845A1
941-EP2377847A1
941-EP2378585A1
941-EP2380568A1
941-EP2380867A1
941-EP2380873A1
941-EP2380874A2
EC 203-625-9
SR-01000944565
Toluene, AR, rectified, 99.5%
4489-EP2272846A1
Toluene, suitable for 5000 per JIS, for residue analysis
1053657-77-4
1202864-97-8
Toluene [UN1294] [Flammable liquid]
28403-EP2269977A2
28403-EP2311830A1
28403-EP2314581A1
28443-EP2269995A1
28443-EP2275403A1
28443-EP2284178A2
28443-EP2284179A2
28443-EP2292615A1
28443-EP2298738A1
28443-EP2298776A1
28443-EP2301627A1
28443-EP2301937A1
28443-EP2305685A1
28443-EP2305686A1
28443-EP2311464A1
28443-EP2314581A1
28443-EP2371805A1
28443-EP2377847A1
48782-EP2272834A1
48782-EP2275398A1
48782-EP2284165A1
48782-EP2298745A1
48782-EP2301929A1
48782-EP2301935A1
48782-EP2305674A1
48782-EP2311812A1
56745-EP2272846A1
56745-EP2275408A1
56745-EP2275422A1
56745-EP2277862A2
56745-EP2277868A1
56745-EP2277869A1
56745-EP2277870A1
56745-EP2281861A2
56745-EP2284166A1
56745-EP2287164A1
56745-EP2289483A1
56745-EP2289881A1
56745-EP2292608A1
56745-EP2292616A1
56745-EP2292625A1
56745-EP2295422A2
56745-EP2295436A1
56745-EP2298076A1
56745-EP2298077A1
56745-EP2298305A1
56745-EP2298749A1
56745-EP2298762A2
56745-EP2298769A1
56745-EP2298773A1
56745-EP2301353A1
56745-EP2305031A1
56745-EP2305033A1
56745-EP2305034A1
56745-EP2305035A1
56745-EP2308866A1
56745-EP2308878A2
56745-EP2371806A1
56745-EP2371807A1
56745-EP2371823A1
56745-EP2374791A1
56745-EP2380874A2
Toluene, p.a., 99.5%
133890-EP2275410A1
133890-EP2295420A1
SR-01000944565-1
Toluene liquid density, NIST(R) SRM(R) 211d
Toluene, for residue analysis, >=99.8% (GC)
Toluene, anhydrous, ZerO2(TM), 99.8%
Toluene, for HPLC, >=99.7% (GC)
Toluene, puriss., >=99.5% (GC)
TOLUENE (TECHNICAL) (SEE ALSOTOLUENE (NITRATION GRADE) NTP10009-V)
TOLUENE (SEE ALSO TOLUENE (TECHNICAL), NTP 11617-L)
Toluene, suitable for 300 per JIS, for residue analysis, >=99.8%
Toluene, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%
Toluene, suitable for 1000 per JIS, for residue analysis, >=99.8%
Toluene, p.a., ACS reagent, reag. ISO, 99.5%
Toluene, absolute, over molecular sieve (H2O <=0.005%), >=99.7% (GC)
InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H
Toluene, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%
Toluene, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.7% (GC)
IUPAC nametoluene
SMILESCC1=CC=CC=C1
InchiInChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
FormulaC6H5CH3
PubChem ID1140
Molweight92.141
LogP2.49
Atoms15
Bonds15
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationBenzenoids alkylbenzenes

mVOC Specific Details

Volatilization
The Henry's Law constant for toluene is 6.64X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that toluene 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 2.9 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 3.8 days(SRC). Toluene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Toluene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 28.4 mm Hg(3). The air-water interface equilibrium partitioning coefficient for toluene, at a concentration of 0.47 mg/L, has been reported to be 0.223, 0.226, 0.273, and 0.336 at 26.9, 31.9, 36.9, and 41.9 deg C, respectively(4). A first-order volatilization rate calculated for toluene from water using an inverse reactive simulation was reported as 6.62X10-6/sec(5). The volatilization half-life of toluene from a water column of one meter depth was estimated to be 5.18 hours(6). Toluene was reported to have a disappearance half-life of <2 days due to volatilization in two different soil types, a Captina silt loam and a McLaurin sandy loam(7).
Literature: (1) Mackay D et al; Environ Sci Technol 13: 333-6 (1979) (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) (4) Cheng W-H et al; Atmos Environ 37: 4807-4815 (2003) (5) Keefe SH et al; Environ Sci Technol 38: 2209-2216 (2004) (6) Mackay D, Leinonen PJ; Environ Sci Technol 9: 1178-80 (1975) (7) Anderson TA et al; J Environ Qual 20:420-4 (1991)
Soil Adsorption
The Koc of toluene was reported as 178 in a sandy soil(1) and as 37 (Wendover silty loam), 160 (Grimsby silt loam), 160 (Vaudreil sandy loam) and 46 (sandy soil)(2). The Koc of toluene in lake sediment was measured as 166(3). According to a classification scheme(4), these measured Koc values suggest that toluene is expected to have high to moderate mobility in soil.
Literature: (1) Wilson JT et al; J Environ Qual 10: 501-6 (1981) (2) Nathwani JS, Phillips CR; Chemosphere 6: 157-62 (1977) (3) Kan AT et al; Environ Sci Technol 32: 892-902 (1998) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #In association with clay minerals, toluene's adsorption is inversely proportional to the pH of the soil. Approximately 40-70% of toluene applied to the surface of sandy soils is volatilized.
Literature: IARC. Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Geneva: World Health Organization, International Agency for Research on Cancer, 1972-PRESENT. (Multivolume work). Available at: http://monographs.iarc.fr/ENG/Classification/index.php, p. V47: 90 (1989)
Vapor Pressure
PressureReference
28.4 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAntrodia Cinnamomea ATCC 200183nanaLu et al., 2014
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaBurkholderia Sp. AD24bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaBurkholderia Tropica MTo431n/aTenorio-Salgado et al., 2013
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaPaenibacillus Sp. AD87bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
FungiTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Brumalen/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAntrodia Cinnamomea ATCC 200183PDAGC/MSYes
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
BacteriaBurkholderia Sp. AD24TSBAGC-Q-TOFno
BacteriaBurkholderia Tropica MTo431Potato dextrose agarHeadspace trapping/ GC-MS
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaPaenibacillus Sp. AD87TSBAGC-Q-TOFno
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


5-methyl-2-propan-2-ylcyclohexan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Neomenthol
Racementhol
Fisherman's friend lozenges
Mentholum
NOOLISFMXDJSKH-UHFFFAOYSA-N
MENTHOL
Menthyl alcohol
Robitussin Cough Drops
Therapeutic mineral ice
d-Neomenthol
Mineral ice
dl-Menthol
AC1Q2QQM
2-Isopropyl-5-methylcyclohexanol
DL-Menthol, analytical standard
AC1L1B2E
ACMC-1BQW4
L7T10EIP3A
SCHEMBL4612
2-Isopropyl-5-methylcyclohexanol #
3-p-Menthol
K601
2-Isopropyl-5-methyl-cyclohexanol
Fisherman's friend lozenges (TN)
Menthol (USP)
Menthol [USP]
UNII-L7T10EIP3A
(?)-Menthol
dl-3-p-Menthanol
H2461
M0321
Menthol, 99%
AM81446
CHEMBL256087
LS-886
Menthol(-)
p-Menthan-3-ol
RL02685
RP22054
1-methyl-4-isopropyl-3-hydroxycyclohexane
19863P
CCRIS 9231
D04849
D04918
DSSTox_CID_805
AK111256
BBL009325
BT000185
DL-MENTHOL, CRYSTAL, USP
DR000160
DTXSID8029650
OR223322
OR240888
OR273366
STK802468
A808833
CHEBI:25187
L(-)-Menthol
RACEMIC MENTHOL U.S.P.
(-) menthol
(+) Menthol
(+)-Menthol
2-Isopropyl-5-methylcyclohexan-1-ol
4-Isopropyl-1-methylcyclohexan-3-ol
AN-19301
AN-19302
AN-19706
AN-20764
AN-24175
ANW-21459
D-p-Menthan-3-ol
DSSTox_GSID_29650
KB-78308
LS-57201
LS-89531
SC-01321
SC-54016
SC-84251
Caswell No. 540
DSSTox_RID_78794
MFCD00001484
(+)-Neo-menthol
AI3-08161
DB-063989
dl-Menthol (JP17)
KB-231063
ST24028056
TC-030785
TC-110204
5-Methyl-2-(1-methylethyl)cyclohexanol
AKOS000119740
AKOS016843634
EPA Pesticide Chemical Code 051601
I14-7371
J-500418
FT-0620596
FT-0625488
FT-0693479
FT-0695077
FT-0695078
FT-0695079
89-78-1
Tox21_200010
Tox21_303464
491-01-0
5-Methyl-2-(1-methylethyl)-cyclohexanol
Z1258992394
(+/-) menthol
(+/-)-Menthol
5-methyl-2-(propan-2-yl)cyclohexanol
1490-04-6
MCULE-3070949324
Menthol, SAJ special grade, >=98.0%
NCGC00159382-03
NCGC00159382-04
NCGC00159382-05
NCGC00159382-06
NCGC00257403-01
NCGC00257564-01
5-methyl-2-propan-2-yl-1-cyclohexanol
5-methyl-2-propan-2-ylcyclohexan-1-ol
EINECS 216-074-4
MENTHOL, (+)-neo-
Menthol, puriss., 99.0%
15356-70-4
20747-49-3
Cyclohexanol 5-methyl-2-(1-methylethyl)-
DL-Menthol, >=95%, FCC, FG
(+)-p-Menthan-3-ol
CAS-1490-04-6
EC 216-074-4
(DL)-5-methyl-2-(1-methylethyl)cyclohexanol
5-methyl-2-propan-2-yl-cyclohexan-1-ol
MolPort-000-849-729
Cyclohexanol, 5-methyl-2-(1-methylethyl)-
(1S,2R,5R)-2-isopropyl-5-methyl-cyclohexanol
5-methyl-2-(propan-2-yl)cyclohexan-1-ol
Menthol, trans-1,3,trans-1,4-
(+/-)-p-Menthan-3-ol
(1S,2R,5R)-(+)-Isomenthol
Menthol, (.+/-.)-
5-methyl-2-(1-methylethyl)cyclohexanol (1alpha, 2beta, 5alpha)
(1S, 2S, 5R)-(+)-Neomenthol
cis-1,3-trans-1,4-(+-)-menthol
cis-1 ,3-trans-1,4-(+-)-menthol
(+/-)-Menthol, racemic, >=98.0% (GC)
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5S)-
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2R,5R)-
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2S,5R)-
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2R,5S)-rel-
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-rel-
Cyclohexanol, 5-methyl-2-propyl-, (1S-(1-alpha,2-alpha,5-beta))-
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1?,2?,5ss)]-
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1?,2ss,5?)]-
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1alpha,2beta,5alpha)-(+-)-
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.alpha.,5.beta.)-
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.beta.,5.alpha.)-
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1?,2ss,5?)-(+/-)-
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1R-(1.alpha.,2.alpha.,5.beta.)]-
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1.alpha.,2.alpha.,5.beta.)]-
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1.alpha.,2.beta.,5.beta.)]-
Menthol solution, NMR reference standard, 30 wt. % in chloroform-d (99.8 atom % D), NMR tube size 5 mm x 8 in.
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.beta.,5.alpha.)-(.+/-.)-
Menthol solution, NMR reference standard, 50% in chloroform-d (99.8 atom % D), chromium(III) acetylacetonate 0.5 %, NMR tube size 5 mm x 8 in.
IUPAC name5-methyl-2-propan-2-ylcyclohexan-1-ol
SMILESCC1CCC(C(C1)O)C(C)C
InchiInChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3
FormulaC10H20O
PubChem ID1254
Molweight156.269
LogP2.66
Atoms31
Bonds31
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationTerpenes Alcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for menthol is estimated as 2.6X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that menthol 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 2 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 18 days(SRC). Menthol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Menthol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 7.7X10-3 mm Hg(SRC), determined from a fragment constant method(1).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 13, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (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
Using a structure estimation method based on molecular connectivity indices(1), the Koc of menthol can be estimated to be 88(SRC). According to a classification scheme(2), this estimated Koc value suggests that menthol is expected to have high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 13, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Vapor Pressure
PressureReference
7.67X10-3 mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of July 28, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063n/aDickschat et al., 2005_3
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063n/an/a
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a


Hexadecan-1-ol

Mass-Spectra

Compound Details

Synonymous names
hexadecylalcohol
Isohexadecanol
cetylalcohol
Cetylalkohol
HEXADECANOL
Isohexadecyl alcohol
BXWNKGSJHAJOGX-UHFFFAOYSA-N
Cetaffine
Hexadecyl alcohol
Cetanol
Cetylic alcohol
Cetylol
Hyfatol
Isocetyl alcohol
palmitic alcohol
Palmityl alcohol
1-Hydroxyhexadecane
Cetal
cetyl alcohol
Ethal
Ethol
Hexadecanol NF
Loxanwachs SK
N-Hexadecanol
Normal primary hexadecyl alcohol
Ceraphyl ICA
Crodacol-CAS
Crodacol-CAT
Cyclal cetyl alcohol
1-Hexanedecanol
Cetalol CA
Crodacol C
Elfacos C
Fancol CA
Lipocol C
Loxanol K
n-Hexadecyl alcohol
Siponol CC
1-Hexadecanol
Atalco C
Cetyl alcohol NF
Cetyl alcohol, analytical standard
Hexadecyl alcohol, normal
Lanol C
Rita CA
1-Hexadecyl alcohol
ACMC-1AJXA
Loxanol K extra
n-Cetyl alcohol
SSD RP
1-Cetanol
16-Hexadecanol
CHEMBL706
Crodacol C95NF
Siponol wax-A
1-Hexadecyl alc
C16 alcohol
Crodacol C70
Eutanol G16
n-1-Hexadecanol
936JST6JCN
Adol 52NF
Alfol 16RD
Cetyl alcohol (hexadecanol)
Epal 16NF
Hexadecan-1-ol
Hexadecanol (VAN)
Hyfatol 16
Lanette 16
Laurex 16
Lorol C16
LorolL 24
SCHEMBL3381
AC1L1E85
Adol 52
Adol 54
Aldol 54
Alfol 16
Epal 16
KSC206A8T
Lorol 24
ARONIS25150
Crodacol C95 NF
Dehydag wax 16
NSC4194
Product 308
UNII-936JST6JCN
Adol 520
Alcohol C-16
Cachalot C-50
Cachalot C-51
Cachalot C-52
Cetanol (TN)
CTK1A6089
HMDB03424
n-Hexadecan-1-ol
Philcohol 1600
Adol 52 NF
Cetyl alcohol (NF)
Cetyl alcohol [NF]
Dytol F-11
Kalcol 6098
NE10353
UNII-2DMT128M1S component BXWNKGSJHAJOGX-UHFFFAOYSA-N
UNII-S4827SZE3L component BXWNKGSJHAJOGX-UHFFFAOYSA-N
bmse000487
C00823
Cetyl alcohol, European Pharmacopoeia (EP) Reference Standard
D00099
Fatty alcohol(C16)
HMS3652H05
HSDB 2643
1-Hexadecanol, >=99%
Cachalot C-50 NF
CO-1670
CO-1695
CS-D1348
DTXSID4027991
FEMA Number 2554
LP003429
LS-2793
NSC 4194
NSC-4194
SBB060167
SSD (Salt/Mix)
ST075158
STL283943
UNII-B1K89384RJ component BXWNKGSJHAJOGX-UHFFFAOYSA-N
1-Hexadecanol, 95%
Cetanol (JP17)
Cetyl Alcohol, pharmaceutical secondary standard; traceable to USP and PhEur
Cetyl alcohol, United States Pharmacopeia (USP) Reference Standard
CHEBI:16125
DSSTox_CID_7991
Loxiol VPG 1743
ZINC8214519
AK-48193
ANW-28459
Caswell No. 165D
DSSTox_GSID_27991
Hyfatol 16-95
SC-18656
ST2415347
TRA0159983
DSSTox_RID_78633
LMFA05000061
MFCD00004760
SSD RP (Salt/Mix)
AI3-00755
KB-218917
RTR-036616
TR-036616
AKOS005287456
Alcohols, C14-18
EPA Pesticide Chemical Code 001508
xOemicro (1/4)
BRN 1748475
FEMA No. 2554
I14-18880
Michel XO-150-16
EN300-19351
Tox21_111609
Tox21_300325
124-29-8
F0001-1047
1-Hexadecanol, ReagentPlus(R), 99%
8014-51-5
8023-37-8
8032-16-4
8032-17-5
8032-89-1
MCULE-9457426256
NCGC00159368-02
NCGC00159368-03
NCGC00159368-04
NCGC00159368-05
NCGC00159368-06
NCGC00254286-01
AB01566915_01
Cetyl alcohol, SAJ special grade, >=98.0%
EINECS 252-964-9
EINECS 253-149-0
29354-98-1
36653-82-4
51260-59-4
55069-45-9
Cetyl alcohol, Selectophore(TM), >=99.0%
Cetyl alcohol, puriss., 95.0%
SR-01000944409
Tox21_111609_1
1-Hexadecanol, Vetec(TM) reagent grade, 94%
CAS-36653-82-4
MolPort-001-783-290
1173838-87-3
1-E(R)AuIe (1/4)
SR-01000944409-1
19141-82-3 (aluminum salt)
Cetyl alcohol, puriss., >=99.0% (GC)
S4173,36653-82-4
4-01-00-01876 (Beilstein Handbook Reference)
810F139F-C57E-4DF1-916A-A320AD0DAF4D
InChI=1/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H
IUPAC namehexadecan-1-ol
SMILESCCCCCCCCCCCCCCCCO
InchiInChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
FormulaC16H34O
PubChem ID2682
Molweight242.447
LogP6.14
Atoms51
Bonds50
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details

Boiling Point
DegreeReference
334 deg C at 760 mm HgLide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3026
Volatilization
The Henry's Law constant for 1-hexadecanol is estimated as 4.6X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 6.0X10-6 mm Hg(1), and water solubility, 4.1X10-2 mg/L(2). This Henry's Law constant indicates that 1-hexadecanol 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 23 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)(3) is estimated as 12 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 1.8 years if adsorption is considered (4). 1-Hexadecanol's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Hexadecanol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis supplement 5 (1995) (2) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 1063 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
The Koc of 1-hexadecanol is estimated as 25,000(SRC), using a water solubility of 4.122X10-2(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 1-hexadecanol is expected to be immobile in soil.
Literature: (1) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 1063 (2003) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
6X10-6 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Simplexn/aGu et al., 2007
BacteriaBacillus Subtilisn/aGu et al., 2007
BacteriaBacillus Weihenstephanensisn/aGu et al., 2007
BacteriaMicrobacterium Oxydansn/aGu et al., 2007
BacteriaSerratia Marcescensn/aGu et al., 2007
BacteriaStenotrophomonas Maltophilian/aGu et al., 2007
BacteriaStreptomyces Lateritiusn/aGu et al., 2007
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaMicrobacterium Oxydansn/an/a
BacteriaSerratia Marcescensn/an/a
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptomyces Lateritiusn/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaCarnobacterium Divergens 9Pn/an/a


Compound Details

Synonymous names
Capronaldehyde
Caproaldehyde
Hexanaldehyde
Hexylaldehyde
Kapronaldehyd
Hexaldehyde
JARKCYVAAOWBJS-UHFFFAOYSA-N
n-Caproylaldehyde
Caproic aldehyde
HEXANAL
Hexoic aldehyde
n-Caproaldehyde
n-Capronaldehyde
n-Hexylaldehyde
Hexyl aldehyde
n-Hexaldehyde
Caproaldehyde, Hexyl aldehyde
Hexanal, analytical standard
n-Caproic aldehyde
n-Hexanal
AC1Q2VPQ
1-hexanone
6-OXOHEXYL
Aldehyde C6
C6 aldehyde
1-Hexanal
Kapronaldehyd [Czech]
AC1L1LZ0
9DC2K31JJQ
ACMC-1BFR4
Aldehydes, C6
C6H12O
Hexanal (natural)
PubChem3077
Aldehyde C-6
E-2-hexanal
KSC353M9N
7134AH
hexan-1-al
n-C5H11CHO
NSC2596
SCHEMBL22263
UN1207
UNII-9DC2K31JJQ
CTK2F3696
Hexanal, 98%
HMDB05994
HSDB 560
WLN: VH5
CHEMBL280331
NE10466
RP18712
CCRIS 3219
n-HEXALDEHYDE, 98%
DTXSID2021604
FEMA Number 2557
LP094954
LP104070
LS-2339
NSC 2596
NSC-2596
OR012182
STL280331
UN 1207
A835388
CHEBI:88528
DSSTox_CID_1604
ZINC1641021
AN-23753
ANW-35172
CJ-05867
CJ-26448
DSSTox_GSID_21604
EBD3061058
SC-06151
BDBM50028824
DSSTox_RID_76231
LMFA06000109
MFCD00007027
ZINC01641021
AI3-15364
DB-054893
RTR-022440
TR-022440
AKOS009156478
J-660017
S14-1025
BRN 0506198
FEMA No. 2557
FT-0631290
FT-0669191
TRA-0203532
66-25-1
EN300-33498
Hexanal, natural, >=90%, FG
Hexanal, natural, >=95%, FG
Tox21_201933
Tox21_303342
CAS-66-25-1
Hexanal, >=97%, FCC, FG
Hexaldehyde [UN1207] [Flammable liquid]
NCGC00249137-01
NCGC00257270-01
NCGC00259482-01
EINECS 200-624-5
EC 200-624-5
Hexaldehyde [UN1207] [Flammable liquid]
MolPort-001-769-760
4-01-00-03296 (Beilstein Handbook Reference)
IUPAC namehexanal
SMILESCCCCCC=O
InchiInChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
FormulaC6H12O
PubChem ID6184
Molweight100.161
LogP1.65
Atoms19
Bonds18
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes

mVOC Specific Details

Volatilization
The Henry's Law constant for hexaldehyde is 2.13X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that hexaldehyde 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 4 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 5 days(SRC). Hexaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Hexaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 11.3 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (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
The Koc of hexaldehyde is estimated as 50(SRC), using a log Kow of 1.78(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that hexaldehyde is expected to have high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 24 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 18, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
11.3 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989., p. 439
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaLactobacillus Rhamnosus CIRM1436naDomiati cheesePogačić et al., 2016
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
Fungi Fusarium CulmorumSavel’eva et al 2019
Fungi Fusarium FujikuroiBrock et al. 2013
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiFusarium Graminearum NIV_9n/aBusko et al., 2014
Fungi Fusarium SolaniTakeuchi et al. 2012
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTrichoderma VirideHung et al., 2013
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber BorchiiAroma active compound in Tuber himalayense, Tuber indicum and Tuber sinensenaSplivallo and Ebeler 2015
FungiTuber Indicumn/aSplivallo et al., 2007
FungiTuber Melanosporumn/aSplivallo et al., 2007
FungiTuber Mesentericumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaLactobacillus Rhamnosus CIRM1436curd-based broth mediumGC/MSYes
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
Fungi Fusarium Culmorumno
Fungi Fusarium Fujikuroino
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_9yeast extract sucrose agarSPME/GC-MS
Fungi Fusarium Solanino
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiTrichodema VirideMalt extractGC/MS
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber BorchiinaSPME-GC/MS/O); GC-RYes
FungiTuber Indicumn/an/a
FungiTuber Melanosporumn/an/a
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


Methanedithione

Mass-Spectra

Compound Details

Synonymous names
Schwefelkohlenstoff
Carbondisulphide
Koolstofdisulfide
disulfidocarbon
Dithiocarbonic anhydride
Dithioxomethane
Kohlendisulfid
methanedithione
Sulfocarbonic anhydride
Sulphocarbonic anhydride
Carbon bisulfuret
Carbon bisulphide
Carbon disulphide
carbon-disulphide
Dithioxomethane #
Kohlendisulfid (schwefelkohlenstoff)
QGJOPFRUJISHPQ-UHFFFAOYSA-N
Weeviltox
Wegla dwusiarczek
Carbon bisulfide
CARBON DISULFIDE
Carbon sulphide
Koolstofdisulfide (zwavelkoolstof)
Carbon disulfide cation
Carbon-disulphide-
Schwefelkohlenstoff [German]
Solfuro di carbonio
Sulfure de carbone
Sulphuret of carbon
Weevil-Tox
AC1L1MBX
AC1Q7EYQ
Alcohol of sulfur
Carbon disulfide, ACS reagent
Carbon disulfide, CP
Kohlendisulfid (schwefelkohlenstoff) [German]
Wegla dwusiarczek [Polish]
HSDB 52
Koolstofdisulfide (zwavelkoolstof) [Dutch]
KSC377M2H
ACMC-20ali2
UN1131
C1955
Carbon disulfide, spectrophotometric grade, >=99%
Carbone (sulfure de)
Carbone (sulfuro di)
Carbonio (solfuro di)
CTK2H7623
Solfuro di carbonio [Italian]
RP18362
C19033
Carbon disulfide [BSI:ISO]
CCRIS 5570
RCRA waste number P022
S54S8B99E8
300030XA
Carbon disulfide, anhydrous, >=99%
Carbon sulfide (CS2)
CHEMBL1365180
DTXSID6023947
IN002279
LS-1657
OR261913
UN 1131
300030X
CHEBI:23012
DSSTox_CID_3947
NCI-C04591
Sulfure de carbone [ISO-French]
UNII-S54S8B99E8
AN-23840
DSSTox_GSID_23947
Caswell No. 162
DSSTox_RID_77238
AI3-08935
RTR-024207
TR-024207
AKOS009075983
Carbon disulfide solution, 5 M in THF
Carbonio (solfuro di) [Italian]
EPA Pesticide Chemical Code 016401
RCRA waste no. P022
BRN 1098293
Carbone (sulfure de) [French]
FT-0083177
FT-0623475
75-15-0
I14-19641
Tox21_111082
Tox21_201168
Carbon disulfide, ACS reagent, >=99.9%
CAS-75-15-0
Carbon disulfide, for HPLC, >=99.9%
Carbon disulfide, JIS special grade, >=99.0%
NCGC00091108-01
NCGC00091108-02
NCGC00258720-01
Carbon disulfide, SAJ first grade, >=98.0%
EINECS 200-843-6
12539-80-9
Carbon disulfide [UN1131] [Flammable liquid]
Carbon disulfide solution, 5000 mug/mL in methanol, analytical standard
Carbon disulfide solution, certified reference material, 5000 mug/mL in methanol
355120-85-3
Carbon disulfide, ReagentPlus(R), purified by redistillation, >=99.9%
MolPort-001-768-563
Carbon disulfide [UN1131] [Flammable liquid]
Carbon disulfide, p.a., 99.5%
Carbon disulfide, purum, >=99.0% (GC)
Carbon disulfide, ReagentPlus(R), low benzene, >=99.9%
Carbon disulfide, puriss., >=99.5% (GC)
Carbon-12C disulfide, 99.9 atom % 12C
Carbon disulfide, HPLC, 99.8% min. 1L
4-03-00-00395 (Beilstein Handbook Reference)
Carbon disulfide, puriss., low in benzene, >=99.5% (GC)
Carbon disulfide, puriss. p.a., >=99.9% (GC)
Carbon disulfide, for IR spectroscopy, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.9% (GC)
IUPAC namemethanedithione
SMILESC(=S)=S
InchiInChI=1S/CS2/c2-1-3
FormulaCS2
PubChem ID6348
Molweight76.13
LogP1.95
Atoms3
Bonds2
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationSulfides sulfur compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for carbon disulfide is 1.44X10-2 atm-cu m/mole at 24 deg C(1). This Henry's Law constant indicates that carbon disulfide is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the estimated volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) (2) is approximately 2.6 hours(SRC). The estimated volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) (2)is approximately 3.5 days(SRC). Carbon disulfide's Henry's Law constant(1) indicates that volatilization from moist soil surfaces is expected to occur(SRC). The potential for volatilization of carbon disulfide from dry soil surfaces may exist(SRC) based upon the vapor pressure of 359 mm Hg(3).
Literature: (1) Elliot S; Atmos Environ 23: 1977-80 (1989) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Yaws CL; Handbook of Vapor Pressure, Vol 1, Houston,TX: Gulf Pub Co (1994)
Soil Adsorption
The Koc of carbon disulfide is estimated as approximately 270(SRC), using a log Kow of 1.94(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that carbon disulfide is expected to have moderate mobility in soil(SRC). The avg adsorption of carbon disulfide after 10 minutes by 4 air-dried soils was 46% but only 12% by the same soils at 50% water-holding capacity(4). However, after 8 hr the rate of adsorption was greater by moist soil, but only when the soil was unsterilized(4). Further experiments suggest that this 'adsorption' in moist soils is the result of microbial action(4).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR (consult ed) Washington,DC: Amer Chem Soc p 3 (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) Bremner JM, Banwart WL; Soil Biol Biochem 8: 79-83 (1976)
Vapor Pressure
PressureReference
359 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure, Vol 1, Houston,TX: Gulf Pub Co. (1994)
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaPseudomonas Putidan/aSchulz and Dickschat, 2007
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
FungiOgataea Pininamycangia of Dendroctonus brevicomisDavis et al., 2011
BacteriaPseudomonas Putida KT 2442nanaSchoeller et al., 1997
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaPseudomonas Putidan/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a
FungiOgataea PiniMEAGC/MS
BacteriaPseudomonas Putida KT 2442AB medium + 1% citrate or 0,02% citrate or 1% glucose +1% casaminoacid GC-FID,GC/MS


(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) Acetate

Mass-Spectra

Compound Details

Synonymous names
isoborneol acetate
Isobornyl acetate
KGEKLUUHTZCSIP-UHFFFAOYSA-N
Pichtosin
Bornyl ethanoate
L-BORNYLACETATE
BORNYL ACETATE
Acetic acid isobornyl
Bornyl acetic ether
endo-bornyl acetate
iso-bornyl acetate
AC1Q1LBC
AC1Q1LBD
Borneol, acetate
L-bornyl acetate
2-Camphanol acetate
2-Camphanyl acetate
D,L-Isobornyl Acetate
endo-2-Camphanyl ethanoate
AC1L1MK0
AC1Q624O
KSC643A2L
M580
BORNYL ACETATE (ISO)
CTK5E3025
endo-2- camphanol acetate
V0308
SCHEMBL117760
HMS3264P09
AK305643
BBL033932
BT000267
CHEMBL1439452
Jsp001645
LS-2587
NSC163480
NSC407158
NSC759844
OR338986
STK079562
AN-19137
AN-22962
AN-23897
FCH1484150
KB-00126
TRA0020925
TRA0095269
(-)-Bornyl acetate
(+)-Bornyl acetate
BB_NC-0749
MFCD00867808
AI3-00665
CCG-213841
DB-066148
DB-072157
NSC 407158
NSC-163480
NSC-407158
NSC-759844
RTR-009478
ST50308180
TR-009478
AKOS005392232
4CH-024769
FEMA No. 2159
FT-0623175
FT-0690920
L-(-)-Bornyl acetate
76-49-3
I14-13399
BBV-42867202
NCI60_020169
125-12-2
5655-61-8
MCULE-5021705670
NCGC00159354-02
NCGC00159354-03
AB01563199_01
EINECS 200-964-4
20347-65-3
28974-17-6
71424-71-0
92618-89-8
Pharmakon1600-01502510
SR-01000944256
(1,7,7-trimethylnorbornan-2-yl) acetate
MolPort-000-743-453
SR-01000944256-1
1,7-Trimethylbicyclo[2.2.1]heptan-2-ol acetate
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-ol acetate
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate
endo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl acetate
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate #
(1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl) acetate
(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) acetate
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl acetate, endo-
Acetic acid, 1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester
Bicyclo[2.2.1]heptan-2-ol,7,7-trimethyl-, acetate, endo-
endo-(1S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, acetate, endo-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, endo-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1S,2R,4S)-
BICYCLO[2.2.1]HEPTAN-2-OL,1,7,7-TRIMETHYL-, 2-ACETATE, (1S,2R,4S)-
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, acetate, (1R,2S,4R)-rel-
Bicyclo[2.2.1]heptan-2-ol,1,7,7-trimethyl-, 2-acetate, (1R,2S,4R)-rel-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1S,2R,4S)-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2R,4R)-rel-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2S,4R)-rel-
IUPAC name(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) acetate
SMILESCC(=O)OC1CC2CCC1(C2(C)C)C
InchiInChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3
FormulaC12H20O2
PubChem ID6448
Molweight196.29
LogP2.43
Atoms34
Bonds35
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationTerpenes Esters

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaChondromyces Crocatusn/aSchulz et al., 2004
BacteriaBurkholderia Ambifaria LMG 17828n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19182n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19467n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaNannocystis Exedens Na E485n/aDickschat et al., 2007
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaChondromyces Crocatusn/an/a
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19467Luria-Bertani medium, Malt Extractn/a
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaNannocystis Exedens Na E485n/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a


3,7-dimethylocta-1,6-dien-3-ol

Mass-Spectra

Compound Details

Synonymous names
CDOSHBSSFJOMGT-UHFFFAOYSA-N
Linalool
Linanool
Linolool
Linalol
Linalool, primary pharmaceutical reference standard
LINALYL ALCOHOL
Natural Linalool
Phantol
allo-Ocimenol
beta-Linalool
Linalool, analytical standard
Howood Oil
p-Linalool
AC1L1MRY
AC1Q1NVD
AC1Q1NVE
Linalool ex orange oil
AC1Q2BP3
Linalool (natural)
Linalool ex ho oil
.beta.-Linalool
GTPL2469
KSC377K8J
LINALOOL EX BOIS DE ROSE
CHEMBL25306
NSC3789
SCHEMBL20316
(S)-Linalol
CTK2H7584
HSDB 645
L0048
Linalool, 97%
LINOLOOL (D)
AC-551
ACMC-209pf1
Linalool ex bois de rose oil
RP21877
C03985
CCRIS 3726
CCRIS 6557
HMS2268E18
Linalool, .beta.
Linalool, certified reference material, TraceCERT(R)
BBL027734
BC207603
BT000180
DTXSID7025502
FEMA Number 2635
LP067292
LS-1752
NSC 3789
NSC-3789
OR341488
SBB012353
ST069326
STL373777
( )-linalool
CHEBI:17580
DSSTox_CID_5502
AK-50127
AN-15757
AN-22986
ANW-37211
Caswell No. 526A
DSSTox_GSID_25502
FCH1115719
LS-97796
SC-74998
BB_NC-0123
DSSTox_RID_77812
MFCD00008906
AI3-00942
DB-062552
KB-179981
RTR-030706
TR-030706
WLN: 1U1XQ1&3UY1&1
( -)-Linalool
(+-)-Linalool
AKOS015901617
BB_NC-00123
EPA Pesticide Chemical Code 128838
Q-201306
2,7-octadiene-6-ol
3,6-octadien-3-ol
BRN 1721488
FEMA No. 2635
FT-0614785
MLS002152908
SMR000112394
78-70-6
I14-13929
2,7-dien-6-ol
3,6-dien-3-ol
Tox21_201658
Tox21_303037
(+/-) LINALOOL
Linalool, >=97%, FCC, FG
CAS-78-70-6
MCULE-2407576698
NCGC00091688-01
NCGC00091688-02
NCGC00091688-03
NCGC00091688-04
NCGC00257060-01
NCGC00259207-01
EINECS 201-134-4
EINECS 204-811-2
EINECS 245-083-6
11024-20-7
22564-99-4
LINALOOL, (+-)-
EC 201-134-4
MolPort-001-783-101
(.+/-.)-Linalool
2,6-Dimethyl-2,7-octadien-6-ol
2,6-Dimethyl-2,7-octadiene-6-ol
2,6-Dimethylocta-2,7-dien-6-ol
3,7-Dimethyl-1,6-octadien-3-ol
3,7-Dimethyl-1,6-octadien-3-ol|
3,7-Dimethylocta-1,6-dien-3-ol
dl-3,7-Dimethyl-3-hydroxy-1,6-octadiene
CU-01000013132-2
WLN: 1Y1&U3XQ1&1U1 -,-
1,6-Octadien-3-ol,3,7-Dimethyl-
3,7-dimethyl-octa-1,6-dien-3-ol
DL -3,7-Dimethyl-3-hydroxy-1,6-octadiene
1,6-Octadien-3-ol, 3,7-dimethyl-
2,7-Octadien-6-ol, 2,6-dimethyl-
0-01-00-00462 (Beilstein Handbook Reference)
(?)-3,7-Dimethyl-1,6-octadien-3-ol
(1)-3,7-Dimethyl-1,6-octadien-3-ol
1, 3,7-dimethyl-, (-)-
(+/-)-3,7-Dimethyl-3-hydroxy-1,6-octadiene
(+/-)-3,7-Dimethyl-1,6-octadien-3-ol
1,6-Octadien-3-ol, 3,7-dimethyl-, (R)-
1,6-Octadien-3-ol, 3,7-dimethyl-, (3R)-
1,6-Octadien-3-ol, 3,7-dimethyl-, (3S)-
1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, (-)-
IUPAC name3,7-dimethylocta-1,6-dien-3-ol
SMILESCC(=CCCC(C)(C=C)O)C
InchiInChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
FormulaC10H18O
PubChem ID6549
Molweight154.253
LogP2.65
Atoms29
Bonds28
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationTerpenes Alkenes Alcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for linalool is 2.15X10-5 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that linalool 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 54 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 20 days(SRC). Linalool's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Linalool exists as a liquid environmentally at standard temperature and pressure, therefore, it is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.159 mm Hg(3).
Literature: (1) Altschuh J et al; Chemosphere 39: 1871-87 (1999) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Li J et al; Environ International 24: 353-58 (1998)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of linalool can be estimated to be 75(SRC). According to a classification scheme(2), this estimated Koc value suggests that linalool is expected to have high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 20, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.159 mm Hg at 23.5 deg CLi J et al; Environ International 24: 353-358 (1998)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
FungiArmillaria Mellean/aMueller et al., 2013
FungiClitocybe OdoraFranceBreheret et al. 1997
FungiHydnum RepandumFranceBreheret et al. 1997
FungiLactarius SalmonicolorFranceBreheret et al. 1997
FungiLepista NudaFranceBreheret et al. 1997
FungiMycena RoseaFranceBreheret et al. 1997
FungiPaxillus Involutus MAJn/aMueller et al., 2013
FungiPaxillus Involutus NAUn/aMueller et al., 2013
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTricholoma SulfureumFranceBreheret et al. 1997
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace ( using stir bar sorptive extraction )/ GC-MS
FungiClitocybe Odoraforest soilsolvent extraction, headspace, GCMSno
FungiHydnum Repandumforest soilsolvent extraction, headspace, GCMSno
FungiLactarius Salmonicolorforest soilsolvent extraction, headspace, GCMSno
FungiLepista Nudaforest soilsolvent extraction, headspace, GCMSno
FungiMycena Roseaforest soilsolvent extraction, headspace, GCMSno
FungiPaxillus Involutus MAJMelin-Nor krans synthetic medium (modified)Headspace ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus NAUMelin-Nor krans synthetic medium (modified)Headspace ( using stir bar sorptive extraction )/ GC-MS
FungiPiptoporus BetulinusnaGC/MSNo
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace ( using stir bar sorptive extraction )/ GC-MS
FungiTricholoma Sulfureumforest soilsolvent extraction, headspace, GCMSno


4,6,6-trimethylbicyclo[3.1.1]hept-3-ene

Mass-Spectra

Compound Details

Synonymous names
Phosphosulfurized alpha-pinene
ALPHA-PINENEPOLYMER
alphapinene
GRWFGVWFFZKLTI-UHFFFAOYSA-N
Cyclic dexadiene
alpha-Pinene, phosphosulfurized
Pinene isomer
alpha pinene
ALPHA-PINENE
Sylvapine A
Acintene A
Acitene A
Wilt Pruf
Alpha Pinene PF
DL-ALPHA-PINENE
2-Pinene
PINENE, ALPHA
1R-alpha-Pinene
AC1L1N0D
alpha-pinene, pinene
alpha-Pinene(dextro)
1R-a-Pinene
.alpha.-Pinene
alpha-Pinene (natural)
NSC7727
pin-2-ene
UN2368
CCRIS 697
CTK5E7908
HMDB06525
HSDB 720
CHEMBL442565
NSC94522
NSC94523
PC 500
alpha [D] Pinene
alpha [L] Pinene
C09880
BT000143
DTXSID4026501
FEMA Number 2902
LS-2348
NSC 7727
NSC-7727
OR038360
OR246844
OR249294
Pinene, .alpha.
SBB060477
UN 2368
1R-.alpha.-Pinene
1S-.alpha.-Pinene
CHEBI:36740
DSSTox_CID_6501
AN-19420
AN-19426
AN-42193
DSSTox_GSID_26501
NSC-94522
NSC-94523
SC-18193
DSSTox_RID_78126
PINENE, ALPHA (D)
PINENE, ALPHA (L)
AI3-24594
ST51046656
AKOS000121239
Q-201582
(+)-a-Pinene
BRN 3194807
FEMA No. 2902
FT-0604379
FT-0604414
FT-0622197
FT-0698080
pin-2(3)-ene
(R)-.alpha.-Pinene
80-56-8
(+-)-alpha-pinene
Tox21_110996
Tox21_200108
Tox21_303385
1R-(+)-alpha-pinene
alpha-Pinene, phosphorus pentasulfide reaction product (4:1)
DL-Pin-2(3)-ene
CAS-80-56-8
1R-(+)-a-pinene
MCULE-3589656574
NCGC00090682-01
NCGC00090682-02
NCGC00257379-01
NCGC00257662-01
(+-)-2-pinene
(+/-)-alpha-Pinene
EINECS 201-291-9
EINECS 219-445-9
EINECS 267-032-7
25766-18-1
39388-04-0
39423-40-0
50815-61-7
53569-35-0
56833-58-0
57762-87-5
67762-73-6
68411-25-6
72510-05-5
102640-64-2
103657-08-5
459844-87-2
alpha-Pinene [UN2368] [Flammable liquid]
(+/-)-2-Pinene
MolPort-003-926-536
(1R)-(+)-a-Pinene
(+)-Pin-2(3)-ene
2,6-Trimethylbicyclo[3.1.1]-2-heptene
(.+/-.)-.alpha.-Pinene
2,6,6-Trimethylbicyclo(3.1.1)hept-2-ene
2,6,6-Trimethylbicyclo[3.1.1]-2-heptene
2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene
4,6,6-trimethylbicyclo[3.1.1]hept-3-ene
4,6,6-Trimethylbicyklo(3,1,1)hept-3-en
Bicyclo[3.1.1]hept-2-ene,6,6-trimethyl-
2,6-Trimethylbicyclo[3.1.1]-2-hept-2-ene
2,6,6-trimethyl-Bicyclo(3.1.1)hept-2-ene
2,6,6-trimethyl-bicyclo[3.1.1]hept-2-ene
2-Pinene, (1S,5S)-(-)-
2,6,6-Trimethyl bicyclo-(3,1,1)-2 heptene
Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl
Bicyclo[3.1.1]hept-2-ene,2,6,6-trimethyl-
2,6,6-Trimethylbicyclo(3.1.1)-2-hept-2-ene
4,6,6-Trimethylbicyklo(3,1,1)hept-3-en [Czech]
Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-, phosphosulfurized
Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-
Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-
(1R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene
(1S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene
Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-, homopolymer
Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-, (1R)-
Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-, (1S)-
Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-, (.+/-.)-
IUPAC name4,6,6-trimethylbicyclo[3.1.1]hept-3-ene
SMILESCC1=CCC2CC1C2(C)C
InchiInChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
FormulaC10H16
PubChem ID6654
Molweight136.238
LogP2.8
Atoms26
Bonds27
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationTerpenes Alkenes Bicyclo

mVOC Specific Details

Volatilization
The Henry's Law constant for alpha-pinene is estimated as 0.29 atm-cu m/mole(SRC) derived from its vapor pressure, 4.75 mm Hg(1), and water solubility, 2.49 mg/L(2). This Henry's Law constant indicates that alpha-pinene is expected to volatilize rapidly 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 3 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)(3) is estimated as 5 days(SRC). alpha-Pinene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of alpha-pinene from dry soil surfaces may exist based upon a vapor pressure of 4.75 mm Hg(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng NY, NY: Hemisphere Pub Corp (1989) (2) Li J, Perdue EM; Physicochemical properties of selected monoterpenes. Pre-print extended abstract, Presented before the Division of Environmental Chemistry, Amer. Chem. Soc., Anaheim, CA, April 2-7, 1995 (1995) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Solubility
ALMOST INSOLUBLE IN PROPYLENE GLYCOL & GLYCERINE
Literature: Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 486
Literature: #Sol in alcohol, chloroform, ether, glacial acetic acid, fixed oils
Literature: Lewis, R.J. Sax's Dangerous Properties of Industrial Materials. 10th ed. Volumes 1-3 New York, NY: John Wiley & Sons Inc., 1999., p. 2970
Literature: #In water, 2.49 mg/L at 25 deg C
Literature: Li J, Perdue EM; Physicochemical Properties of Selected Monoterpenes. Pre-print Extended Abstract, Presented Before The Division of Environmental Chemistry, Amer Chem Soc, Anaheim, Ca: April 2-7 (1995)
Soil Adsorption
The Koc of alpha-pinene is estimated as 2,600(SRC), using a water solubility of 2.49 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that alpha-pinene is expected to have slight mobility in soil.
Literature: (1) Li J, Perdue EM; Physicochemical properties of selected monoterpenes. Pre-print extended abstract, Presented before the Division of Environmental Chemistry, Amer. Chem. Soc., Anaheim, CA, April 2-7, 1995 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
4.75 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens FZB42Agriculture University of Nanjing, ChinaTahir et al. 2018
BacteriaBacillus Artrophaeus LSSC22Agriculture University of Nanjing, ChinaTahir et al. 2031
BacteriaBurkholderia Sp. AD24bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaPaenibacillus Sp. AD87bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236nasoilWilkins, 1996
FungiAntrodia Cinnamomea ATCC 200183nanaLu et al., 2014
FungiAspergillus Fumigatuscompost Fischer et al. 2045
FungiCladosporium CladosporiodesHedlund et al 1995
FungiCladosporium HerbarumHedlund et al 1995
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
FungiMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al 1991
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiPenicillium SpinulosumHedlund et al 1995
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
FungiSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesZiegenbein et al., 2006
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaMix Of Bacteria(Serratia Proteamaculans 42Mn/aErcolini et al., 2009
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaStreptomyces Griseusn/aSchulz and Dickschat, 2007
FungiAgrocybe AegeritaFranceBreheret et al. 1997
FungiAmanita OvoideaFranceBreheret et al. 1997
FungiAspergillus Fumigatus Strain FGSC A1163Heddergott et al. 2014
FungiBoletus AestivalisFranceBreheret et al. 1997
FungiCantharellus CibariusFranceBreheret et al. 1997
FungiCortinarius CinnamomeusFranceBreheret et al. 1997
FungiCystoderma AmianthinumFranceBreheret et al. 1997
FungiCystoderma CarchariasFranceBreheret et al. 1997
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiFusarium Graminearum NIV_9n/aBusko et al., 2014
FungiGomphidius GlutinosusFranceBreheret et al. 1997
FungiHydnum RepandumFranceBreheret et al. 1997
FungiHygrophorus AgathosmusFranceBreheret et al. 1997
FungiMycena PuraFranceBreheret et al. 1997
FungiMycena RoseaFranceBreheret et al. 1997
FungiSuillus LuteusFranceBreheret et al. 1997
FungiTricholoma CaligatumFranceBreheret et al. 1997
FungiTricholoma PortentosumFranceBreheret et al. 1997
FungiTricholoma SulfureumFranceBreheret et al. 1997
BacteriaBurkholderia Tropica MTo431n/aTenorio-Salgado et al., 2013
BacteriaEscherichia Coli MG1655Bokinsky et al., 2011
FungiTuber Magnatumn/aItalian geographical areas ( Marche, Border region area between Emilia Romagna and Marche)Gioacchini et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens FZB42LBSPME-GC-MSno
BacteriaBacillus Artrophaeus LSSC22LBSPME-GC-MSno
BacteriaBurkholderia Sp. AD24TSBAGC-Q-TOFno
BacteriaPaenibacillus Sp. AD87TSBAGC-Q-TOFno
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236Nutrient agar CM3GC/MS
FungiAntrodia Cinnamomea ATCC 200183PDAGC/MSYes
FungiAspergillus Fumigatusyest extract sucroseTenax/GC-MSno
FungiCladosporium CladosporiodesGC-MSno
FungiCladosporium HerbarumGC-MSno
FungiFomitopsis PinicolanaGC/MSNo
FungiGanoderma LucidumnaGC/MSNo
FungiMortierella Isabellinadiethyl extraction, GC-MSno
FungiPenicillium Commune PittDG18GC/MS
FungiPenicillium SpinulosumGC-MSno
FungiPiptoporus BetulinusnaGC/MSNo
FungiSpongiporus LeucomallellusnaGC/MSNo
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaMix Of Bacteria(Serratia Proteamaculans 42Mn/an/a
BacteriaPhormidium Sp.n/an/a
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaRivularia Sp.n/an/a
BacteriaStreptomyces Griseusn/an/a
FungiAgrocybe Aegeritaforest soilsolvent extraction, headspace, GCMSno
FungiAmanita Ovoideaforest soilsolvent extraction, headspace, GCMSno
FungiAspergillus Fumigatus Strain FGSC A1163Brian`s broth, AMM, RPMI 1642SPME / GC-MS
FungiBoletus Aestivalisforest soilsolvent extraction, headspace, GCMSno
FungiCantharellus Cibariusforest soilsolvent extraction, headspace, GCMSno
FungiCortinarius Cinnamomeusforest soilsolvent extraction, headspace, GCMSno
FungiCystoderma Amianthinumforest soilsolvent extraction, headspace, GCMSno
FungiCystoderma Carchariasforest soilsolvent extraction, headspace, GCMSno
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_9yeast extract sucrose agarSPME/GC-MS
FungiGomphidius Glutinosusforest soilsolvent extraction, headspace, GCMSno
FungiHydnum Repandumforest soilsolvent extraction, headspace, GCMSno
FungiHygrophorus Agathosmusforest soilsolvent extraction, headspace, GCMSno
FungiMycena Puraforest soilsolvent extraction, headspace, GCMSno
FungiMycena Roseaforest soilsolvent extraction, headspace, GCMSno
FungiSuillus Luteusforest soilsolvent extraction, headspace, GCMSno
FungiTricholoma Caligatumforest soilsolvent extraction, headspace, GCMSno
FungiTricholoma Portentosumforest soilsolvent extraction, headspace, GCMSno
FungiTricholoma Sulfureumforest soilsolvent extraction, headspace, GCMSno
BacteriaBurkholderia Tropica MTo431Potato dextrose agarHeadspace trapping/ GC-MS
BacteriaEscherichia Coli MG1655Luria-Bertani (LB)
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


2-ethylphenol

Mass-Spectra

Compound Details

Synonymous names
o-Hydroxyethylbenzene
ETHYLPHENOL
ortho-ethylphenol
IXQGCWUGDFDQMF-UHFFFAOYSA-N
Phlorol
Florol
o-Ethylphenol
2-phenethylalcohol
AC1Q2UBR
AC1L1NRS
JZ1
2-ETHYLPHENOL
1-ethylphenol
o-Ethyl phenol
PHENOL,ETHYL-
AC1Q2T5V
PubChem3871
2-Ethyl-phenol
2-ethyl phenol
ACMC-1CHE2
U021
KSC205O9N
Phenol, ethyl-
1-Ethyl-2-hydroxybenzene
Florol [Czech]
1-Hydroxy-2-ethylbenzene
SCHEMBL51108
E0160
CTK1A5796
SGCUT00114
UNII-C27Y543KVA component IXQGCWUGDFDQMF-UHFFFAOYSA-N
RP19476
BIDD:ER0661
NSC10112
CHEMBL321029
STR06133
HSDB 5267
355O0P4JU7
CCRIS 6038
C14385
A15993
Phenol, o-ethyl-
OR010954
LS-1904
DTXSID1022479
OR248714
1-ethyl-2-hydroxy-benzen
AK114273
UNII-355O0P4JU7
ZINC1706027
2-Ethylphenol, 99%
DSSTox_CID_2479
CHEBI:34275
Phenol, 2-ethyl-
SC-46756
AJ-30612
AN-17756
AN-24182
ANW-39417
CJ-06729
CJ-28837
NSC-10112
NSC 10112
KB-23780
DSSTox_GSID_22479
ZINC01706027
DSSTox_RID_76599
MFCD00002249
DB-021047
ST51054295
ST24040555
to_000008
RTR-033038
2-Ethylphenol, PESTANAL(R), analytical standard
TR-033038
AKOS000119353
J-509333
FT-0612290
BRN 1099397
4CH-024566
90-00-6
Benzene, 1-ethyl-2-hydroxy-
Tox21_202327
Tox21_302885
Z1262253000
CAS-90-00-6
NCGC00259876-01
MCULE-1491819809
NCGC00091780-01
NCGC00091780-02
NCGC00256439-01
EINECS 201-958-4
25429-37-2
MolPort-001-791-601
47721-EP2305625A1
47721-EP2311811A1
4-06-00-03011 (Beilstein Handbook Reference)
InChI=1/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H
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
Molweight122.167
LogP2.63
Atoms19
Bonds19
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationBenzenoids Alcohols

mVOC Specific Details

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)

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaMix Of Bacteria(Serratia Proteamaculans 42Mn/aErcolini et al., 2009
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaMix Of Bacteria(Serratia Proteamaculans 42Mn/an/a
BacteriaPseudomonas Fragi 25Pn/an/a


2-methoxy-4-methylphenol

Mass-Spectra

Compound Details

Synonymous names
Homoguaiacol
Homocatechol monomethyl ether
Valspice
PETRWTHZSKVLRE-UHFFFAOYSA-N
Rohkcrsol
Creosol
Kreosol
p-Methylguaiacol
Cresolum drudum
4-Methylguaiacol
p-Creosol
W9GW1KZG6N
4-Methyl guaiacol
Nature 4-Methyl guaiacol
AC1Q46AW
AC1L1O3Y
UNII-W9GW1KZG6N
4-Hydroxy-3-methoxytoluene
3-Methoxy-4-hydroxytoluene
R585
Kreosol [German]
2-Hydroxy-5-methylanisole
KSC495C3R
4-Methyl-2-methoxyphenol
2-Methoxy-p-cresol
SCHEMBL92236
2-METHOXY-4-METHYLPHENOL
NSC4969
CTK3J5138
M0114
ACMC-209rm9
2-Methoxy-4-methylphenol, analytical standard
2-Methoxy-4-cresol
NSC 4969
CHEMBL3182715
NSC-4969
OR000832
SBB008258
2-methoxy-4-methyl-phenol
2-methoxy-4-methyl phenol
DTXSID6047105
FR-1124
M-5048
ZINC3875629
CHEBI:89886
AK-75601
1-Hydroxy-2-methoxy-4-methylbenzene
2-2-Methoxy-4-methylphenol
ST2410076
SC-15288
4-Hydroxy-3-methoxy-1-methylbenzene
AJ-46447
AN-24263
ANW-40063
LS-55413
CJ-11016
KB-24889
DSSTox_GSID_47105
DSSTox_CID_27105
DSSTox_RID_82115
MFCD00002378
ZINC03875629
RTR-029283
TR-029283
Phenol, 4-methyl-2-methoxy
p-Cresol, 2-methoxy-
ST50828305
AI3-15891
2-Methoxy-4-methylphenol (Methyl guaiacol)
I01-2278
Q-100894
AKOS000120520
FEMA No. 2671
FT-0612795
2-Methoxy-4-methylphenol, >=98%
BRN 1862340
93-51-6
Phenol, 3-methoxy-4-methyl-
Tox21_302681
Phenol, 2-methoxy-4-methyl-
AZ0001-0503
F0001-2237
CAS-93-51-6
NCGC00256731-01
MCULE-1126785638
EINECS 202-252-9
2-Methoxy-4-methylphenol, >=98%, FG
MolPort-001-770-303
2-Methoxy-4-methylphenol, natural, 97%, FG
InChI=1/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H
IUPAC name2-methoxy-4-methylphenol
SMILESCC1=CC(=C(C=C1)O)OC
InchiInChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3
FormulaC8H10O2
PubChem ID7144
Molweight138.166
LogP2.03
Atoms20
Bonds20
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationBenzenoids Alcohols Ethers

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a


1,2-xylene

Mass-Spectra

Compound Details

Synonymous names
ortho-dimethylbenzene
orthoxylene
CTQNGGLPUBDAKN-UHFFFAOYSA-N
o-Dimethylbenzene
dimethyl-benzene
o-Methyltoluene
Ortho-Xylene
OXE
Xylenes ACS
2-Methyltoluene
o-Xylenes
AC1L1OBD
O-XYLENE
o-Xylene, Spectrophotometric Grade
o-Xylol
Xylene mixture of isomers
2-Xylene
m,p-Xylene
o-Xylene, analytical standard
1,2-Dimethylbenzene
1,2-Dimethylbenzol
Benzene, dimethyl-, chloromethylated
188l
KSC174O2H
Xylene, o-isomer
CHEMBL45005
Benzene, o-dimethyl-
CCRIS 905
CTK0H4723
HSDB 134
o-Xylene, HPLC Grade
S0650
1,2-Xylene
3,4-Xylene
ACMC-209rz0
BENZENE,1,2-DIMETHYL
NSC60920
o-Xylene, secondary standard traceable to NIST
Xylene, o-
bmse000526
C07212
Z2474E14QP
ZINC968282
DTXSID3021807
LS-1976
OR000301
OR245567
OR248479
OR380402
OR380403
SBB040816
STL264206
ZB015548
CHEBI:28063
DSSTox_CID_1807
o-XYLENE- D10
UNII-Z2474E14QP
AN-24318
AN-49093
ANW-40522
DSSTox_GSID_21807
METHYL,(2-METHYLPHENYL)-
NSC 60920
NSC-60920
o-Xylene, spectrophotometric grade, 98%
BDBM50008560
DSSTox_RID_76340
MFCD00008519
O-XYLENE-ALPHA,ALPHA,ALPHA,ALPHA',ALPHA',ALPHA'-D6
WLN: 1R B1
ZINC00968282
AI3-08197
RTR-033017
ST50214390
TR-004510
TR-033017
AKOS000269058
I01-4412
I01-8965
o-Xylene, anhydrous, 97%
Benzene, 1,2-dimethyl-
FT-0645147
FT-0688168
95-47-6
o-Xylene, for synthesis, 98%
Tox21_200658
F1908-0112
CAS-95-47-6
o-Xylene, for HPLC, 98%
MCULE-2208963094
NCGC00091662-01
NCGC00091662-02
NCGC00091662-03
NCGC00258212-01
EINECS 202-422-2
o-Xylene, reagent grade, >=98.0%
68411-84-7
849-EP2269975A2
849-EP2269977A2
849-EP2269986A1
849-EP2269988A2
849-EP2269989A1
849-EP2269990A1
849-EP2269993A1
849-EP2269997A2
849-EP2270113A1
849-EP2270114A1
849-EP2272516A2
849-EP2272537A2
849-EP2272813A2
849-EP2272822A1
849-EP2272830A1
849-EP2272832A1
849-EP2272841A1
849-EP2272849A1
849-EP2272935A1
849-EP2274983A1
849-EP2275105A1
849-EP2275395A2
849-EP2275403A1
849-EP2275404A1
849-EP2275407A1
849-EP2275409A1
849-EP2275410A1
849-EP2275411A2
849-EP2275414A1
849-EP2275415A2
849-EP2275427A1
849-EP2275469A1
849-EP2277848A1
849-EP2277858A1
849-EP2277865A1
849-EP2277871A1
849-EP2277878A1
849-EP2279750A1
849-EP2280000A1
849-EP2280001A1
849-EP2280005A1
849-EP2280009A1
849-EP2280011A1
849-EP2281810A1
849-EP2281812A1
849-EP2281816A1
849-EP2281818A1
849-EP2281821A1
849-EP2284159A1
849-EP2284160A1
849-EP2284165A1
849-EP2284174A1
849-EP2284920A1
849-EP2286811A1
849-EP2287141A1
849-EP2287152A2
849-EP2287159A1
849-EP2287167A1
849-EP2287940A1
849-EP2289509A2
849-EP2289868A1
849-EP2289876A1
849-EP2289884A1
849-EP2289887A2
849-EP2289888A2
849-EP2289896A1
849-EP2289965A1
849-EP2292227A2
849-EP2292586A2
849-EP2292592A1
849-EP2292593A2
849-EP2292597A1
849-EP2292599A1
849-EP2292606A1
849-EP2292609A1
849-EP2292612A2
849-EP2292624A1
849-EP2295406A1
849-EP2295409A1
849-EP2295412A1
849-EP2295413A1
849-EP2295414A1
849-EP2295421A1
849-EP2295425A1
849-EP2295426A1
849-EP2295427A1
849-EP2295433A2
849-EP2295437A1
849-EP2295438A1
849-EP2298731A1
849-EP2298744A2
849-EP2298747A1
849-EP2298750A1
849-EP2298756A1
849-EP2298763A1
849-EP2298766A1
849-EP2298767A1
849-EP2298768A1
849-EP2298770A1
849-EP2298775A1
849-EP2298777A2
849-EP2298828A1
849-EP2301922A1
849-EP2301924A1
849-EP2301925A1
849-EP2301928A1
849-EP2301934A1
849-EP2301936A1
849-EP2301983A1
849-EP2305625A1
849-EP2305640A2
849-EP2305641A1
849-EP2305642A2
849-EP2305649A1
849-EP2305651A1
849-EP2305655A2
849-EP2305658A1
849-EP2305667A2
849-EP2305668A1
849-EP2305672A1
849-EP2305676A1
849-EP2305677A1
849-EP2305685A1
849-EP2305686A1
849-EP2308471A1
849-EP2308562A2
849-EP2308838A1
849-EP2308840A1
849-EP2308844A2
849-EP2308845A2
849-EP2308846A2
849-EP2308849A1
849-EP2308850A1
849-EP2308853A1
849-EP2308854A1
849-EP2308857A1
849-EP2308858A1
849-EP2308869A1
849-EP2308877A1
849-EP2308926A1
849-EP2309564A1
849-EP2311801A1
849-EP2311802A1
849-EP2311803A1
849-EP2311804A2
849-EP2311808A1
849-EP2311810A1
849-EP2311813A1
849-EP2311815A1
849-EP2311816A1
849-EP2311817A1
849-EP2311826A2
849-EP2311829A1
849-EP2311830A1
849-EP2314558A1
849-EP2314579A1
849-EP2314583A1
849-EP2314584A1
849-EP2314586A1
849-EP2314587A1
849-EP2315502A1
849-EP2316832A1
849-EP2316833A1
849-EP2316836A1
849-EP2371795A1
849-EP2371797A1
849-EP2371798A1
849-EP2371800A1
849-EP2371804A1
849-EP2371805A1
849-EP2371810A1
849-EP2371814A1
849-EP2371831A1
849-EP2374783A1
849-EP2374895A1
849-EP2377841A1
849-EP2377845A1
849-EP2377847A1
849-EP2380568A1
849-EP2380873A1
o-Xylene, 99% 100ml
o-Xylene, SAJ special grade, >=98.5%
MolPort-016-899-217
o-Xylene [UN1307] [Flammable liquid]
15074-EP2272813A2
15074-EP2275395A2
15074-EP2316832A1
15074-EP2316833A1
15074-EP2380867A1
15075-EP2272813A2
15075-EP2275395A2
15075-EP2316832A1
15075-EP2316833A1
28308-EP2272813A2
28308-EP2275395A2
28308-EP2280005A1
28308-EP2289884A1
28308-EP2298738A1
28308-EP2305625A1
28308-EP2309584A1
28308-EP2314577A1
28308-EP2371831A1
28308-EP2380568A1
77824-EP2272846A1
77824-EP2275422A1
77824-EP2277868A1
77824-EP2277869A1
77824-EP2277870A1
77824-EP2292608A1
77824-EP2295436A1
77824-EP2298076A1
77824-EP2298077A1
77824-EP2298749A1
77824-EP2298762A2
77824-EP2298769A1
77824-EP2301353A1
77824-EP2305031A1
77824-EP2305034A1
77824-EP2305035A1
77824-EP2308866A1
77824-EP2371823A1
77824-EP2374791A1
o-Xylene [UN1307] [Flammable liquid]
o-Xylene, puriss. p.a., >=99.0% (GC)
InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H
IUPAC name1,2-xylene
SMILESCC1=CC=CC=C1C
InchiInChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
FormulaC6H4(CH3)2
PubChem ID7237
Molweight106.168
LogP3
Atoms18
Bonds18
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationBenzenoids alkylbenzenes

mVOC Specific Details

Volatilization
The Henry's Law constant for 2-xylene has been measured as 5.18X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 2-xylene 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 3.2 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 4.1 days(SRC). 2-Xylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Xylene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 6.65 mm Hg at 25 deg C(3).
Literature: (1) Sanemasa I et al; Bull Chem Soc Jpn 18: 1111-230 (1982) (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. Design Institute for Physical Property Data, American Institute of Chemical Engineers. New York, NY: Hemisphere Pub Corp (1996)
Soil Adsorption
Koc values measured for 2-xylene in various soils (% organic matter) were 24 in Wendover silty clay (16.2%), 26 in Vaudreil sand loam (10.0%), 68 in St. Thomas sand (3.1%), and 138 in Grimsby silt loam (1.0%)(1). Batch adsorption tests, using three solid sandy aquifer materials gave a Koc of 129(2). The Koc for 2-xylene in surface sediments collected from the central Tamar estuary in the UK was 25.4(3). The Koc values for 2-xylene in two river sediments (% organic matter 6.5-16.9 wt%) was 209 and 251, respectively(4). According to a classification scheme(5), these measured Koc values suggests that 2-xylene is expected to have very high to moderate mobility in soil. Using OECD Guideline 121 (estimating Koc via HPLC), the Koc of 2-xylene was estimated to be 537(6). Concentration enhancement has been observed for 2-xylene in a dune-infiltration project on the Rhine River(7); however, no 2-xylene reached groundwater under a rapid infiltration site(8). The log Koc for 2-xylene in coal sediment (% organic matter 52 wt%) was 2.40(4).
Literature: (1) Nathwani JS, Phillip CR; Chemosphere 6: 157-62 (1977) (2) Abdul AS, Gibson TL, Rai DN; S Haz Waste Haz Mat 4: 211-22 (1987) (3) Vowles PD, Mantoura RFC; Chemosphere 16: 109-16 (1987) (4) Kopinke FD et al; Environ Sci Technol 29: 941-50 (1995) (5) Swann RL et al; Res Rev 85: 17-28 (1983) (6) ECHA; Search for Chemicals. o-Xylene (CAS 95-47-6) Registered Substances Dossier. European Chemical Agency. Available from, as of June 20, 2015: http://echa.europa.eu/ (7) Piet GJ et al; Quality of groundwater. Van Dwjvenbooden W et al, eds; Studies in Environ Sci 17: 557-64 (1981) (8) Tomson MB et al; Water Res 15: 1109-16 (1981)
Vapor Pressure
PressureReference
6.65 mm Hg at 25 deg C /extrapolated/Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. New York, NY: Hemisphere Pub Corp (1996)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaSerratia Spp. B675n/aBruce et al., 2004
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiPaecilomyces Variotii Bainnacompost, soils, food productsSunesson et al., 1995
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaSerratia Spp. B675n/an/a
FungiSaccharomyces Cerevisiae Y1001n/an/a
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiPaecilomyces Variotii BainDG18,MEAGC/MS
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a


4-tert-butylcyclohexan-1-ol

Mass-Spectra

Compound Details

Synonymous names
CCOQPGVQAWPUPE-DTORHVGOSA-N
CCOQPGVQAWPUPE-KYZUINATSA-N
CCOQPGVQAWPUPE-UHFFFAOYSA-N
p-tert-Butylcyclohexanol
p-tert.Butylcyclohexanol
Padaryl
cis-4-tertbutylcyclohexanol
3-XYLENEDIAMINE
4-tert-Butylcyclohexanol
Hexahydro-p-tert-butylphenol
4-t-Butylcyclohexanol
AC1L1ONM
AC1Q1MFF
p-tert-butyl cyclohexanol
trans-4-tert-butylcyclohexanol
4-tert-Butylcyclohexanol,c&t
ACMC-1CDXH
cis-4-tert-Butylcyclohexanol
BUTYLCYCLOHEXANOL; 95%
F5FZ4Y0UMG
trans-4-t-butylcyclohexanol
4-tert-Butyl cyclohexanol
4-tert-butyl-cyclohexanol
AC1Q7A3T
Cis-4-t-butylcyclohexanol
4alpha-tert-Butyl-1beta-cyclohexanol
trans 4-tert-Butyl-cyclohexanol
trans-4-tert-butyl cyclohexanol
trans-4-tert-Butyl-cyclohexanol
trans-4-tert.-butylcyclohexanol
UNII-F5FZ4Y0UMG
cis-4-tert-butyl cyclohexanol
cis-4-tert-Butyl-cyclohexanol
Cyclohexanol,1-dimethylethyl)-
KSC487A2F
L779
ACMC-209fow
PubChem10844
PubChem15187
4-(tert-Butyl)cyclohexanol
4-Tert-Butylcyclohexanol, Mixture of Isomers
4-tert-Butylcyclohexanol(mixture of isomers)
4-tert.-Butyl-cyclohexanol
B0383
CTK3I7022
CTK5H2846
CTK8B1208
T8329
4-tert-Butylcyclohexanol, trans-
ACMC-209rn5
LS30069
RL06115
RP22055
SCHEMBL114150
SCHEMBL579272
SCHEMBL579573
STR03673
trans-4-(tert-Butyl)cyclohexanol
USAF DO-20
4-tert-butyl-1-cyclohexanol
4-tert-butylcyclohexan-1-ol
cis-4-(tert-Butyl)cyclohexanol
cis-4-tert.-butyl-cyclohexanol
L5067JRJ73
(E)-4-tert-Butylcyclohexanol
4-t-butyl-1-cyclohexanol
AK111148
AK144703
BBL019113
CHEMBL1886723
DTXSID5026623
NSC404197
OR028437
OR106611
OR378077
OR378078
SBB060944
SCHEMBL7752973
SCHEMBL8365597
UNII-K0H1405S9C component CCOQPGVQAWPUPE-DTORHVGOSA-N
UNII-K0H1405S9C component CCOQPGVQAWPUPE-KYZUINATSA-N
A815716
A844682
A845870
cis-4-tert-Butylcyclohexan-1-ol
CYCLOHEXANOL, 4-tert-BUTYL-
DSSTox_CID_6623
UNII-L5067JRJ73
ZINC1597124
AJ-27870
AK-48602
AN-24483
ANW-24606
ANW-40095
ANW-43839
CJ-05654
CJ-25626
DSSTox_GSID_26623
KB-40441
LS-57054
SC-16219
TRA0077902
4-tert-butyl-cyclohexan-1-ol
4-tert-Butylcyclohexanol, mixture of cis and trans
ACN-S002344
DSSTox_RID_78166
MFCD00001473
MFCD00064952
MFCD00070476
ZINC01597124
(E)-4-tert-butyl cyclohexanol
AI3-02503
DB-045718
DB-080541
KB-251208
NSC 404197
NSC-404197
RTR-030330
ST24032714
ST24046342
ST50411205
TR-010252
TR-029325
TR-030330
AKOS000120382
AKOS015837822
AKOS015837824
I14-5841
I14-6530
Q-200399
ZINC100006871
ZINC100012347
BRN 1902277
FT-0619477
FT-0638157
FT-0687850
4-(tert-butyl)cyclohexan-1-ol
98-52-2
I14-14930
I14-21190
4-tert-Butylcyclohexanol, (Z)-
Tox21_201515
Tox21_303090
937-05-3
937-06-4
F0001-2316
Z1258992401
(E)-4-tert-butylcyclohexan-1-ol
CAS-98-52-2
Cyclohexanol, 4-tert-butyl-, cis-
MCULE-5478213822
NCGC00164215-01
NCGC00164215-02
NCGC00256931-01
NCGC00259065-01
4-tert-Butylcyclohexanol (cis- and trans- mixture)
EINECS 202-676-4
EINECS 213-321-8
21862-63-5
4-tert-Butylcyclohexanol, mixture of cis and trans, 98%
EC 700-127-8
Cyclohexanol, 4-(1,1-dimethylethyl)-
MolPort-001-759-945
MolPort-006-112-686
MolPort-028-749-851
Cyclohexanol,4-(1,1-dimethylethyl)-, cis-
WLN: L6TJ AX1 & 1 & 1 DQ
Cyclohexanol, 4-(1,1-dimethylethyl)-, trans-
Cyclohexanol, 4-(1,1-dimethylethyl)-, cis-
1-06-00-00018 (Beilstein Handbook Reference)
IUPAC name4-tert-butylcyclohexan-1-ol
SMILESCC(C)(C)C1CCC(CC1)O
InchiInChI=1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3
FormulaC10H20O
PubChem ID7391
Molweight156.269
LogP2.6
Atoms31
Bonds31
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a


2-ethylhexan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Ethylhexanol
YIWUKEYIRIRTPP-UHFFFAOYSA-N
2-ethylhexylalcohol
2 Ethylhexanol
2-Aethylhexanol
2-Ethylhexanol
AC1L1PEC
2-Ethylhexyl alcohol
Exxal 8N
2-ETHYL HEXANOL
2-ethyl-hexanol
AC1Q2V9L
AC1Q7BK8
2-ethyl hexyl alcohol
Alcohol, 2-ethylhexyl
KSC175S7B
L260
ACMC-1B65F
ACMC-20msz8
CHEMBL31637
NSC9300
SCHEMBL16324
CTK0H5970
E0122
Ethylhexanol, 2-
2-Aethylhexanol [German]
LS-380
2-ethyl 1-hexanol
2-ETHYL-1-HEXANOL
2-Ethylhexan-1-ol
C02498
CCRIS 2292
DSSTox_CID_605
HMS2268N10
HSDB 1118
AK114196
DTXSID5020605
LP121394
NSC 9300
NSC-9300
OR025415
SBB059906
STL453673
CHEBI:16011
2-Ethyl-1-hexanol, analytical standard
ANW-15107
DSSTox_GSID_20605
TRA0052020
xi-2-Ethyl-1-hexanol
2-Ethyl-hexan-1-ol
DSSTox_RID_75686
LMFA05000703
MFCD00004746
AI3-00940
KB-170355
RTR-001032
ST24040552
ST51046173
TR-001032
AKOS000120105
AKOS016843836
W-109057
BRN 1719280
FEMA No. 3151
FT-0612231
FT-0627437
MLS002415694
SMR000112222
1-Hexanol, 2-ethyl-
I14-17807
Tox21_202071
Tox21_300019
WLN: Q1Y4 & 2
104-76-7
3B1-005666
2-Ethyl-1-hexanol, >=99%
MCULE-1768780358
NCGC00091294-01
NCGC00091294-02
NCGC00091294-03
NCGC00254215-01
NCGC00259620-01
Alcohols, C7-9-branched, C8-rich
CAS-104-76-7
EINECS 203-234-3
EINECS 295-250-2
2-Ethylhexan-1-ol, United States Pharmacopeia (USP) Reference Standard
91994-92-2
111675-57-1
128821-84-1
Alcohols, C7-9-iso-,C8-rich
2-Ethyl-1-hexanol, >=99.6%
MolPort-001-787-201
2-Ethyl-1-hexanol, >=99%, FG
33017-EP2305033A1
33017-EP2311815A1
33017-EP2371805A1
33017-EP2377844A2
2-Ethyl-1-hexanol, 99% 500ml
2-Ethyl-1-hexanol, SAJ first grade, >=99.0%
1-Hexanol, 2-ethyl-, (S)-
4-01-00-01783 (Beilstein Handbook Reference)
1070-10-6 (titanium(4+) salt)
2-Ethyl-1-hexanol, puriss., >=99.0% (GC)
InChI=1/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H
IUPAC name2-ethylhexan-1-ol
SMILESCCCCC(CC)CO
InchiInChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
FormulaC8H18O
PubChem ID7720
Molweight130.231
LogP2.5
Atoms27
Bonds26
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for 2-ethylhexanol is estimated as 2.6X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 0.136 mm Hg(1), and water solubility, 880 mg/L(2). This Henry's Law constant indicates that 2-ethylhexanol 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 41 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)(3) is estimated as 16 days(SRC). 2-Ethylhexanol's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Ethylhexanol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds. New York, NY: Amer Inst for Phys Prop Data (1989) (2) Amidon GL et al; J Pharm Sci 63: 1858-66 (1974) (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
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2-ethylhexanol can be estimated to be 35(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2-ethylhexanol is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Feb 5, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.136 mm Hg at 25 deg CDaubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis, 1985
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaCarnobacterium Maltaromaticumn/aErcolini et al., 2009
BacteriaPseudomonas Aurantiacan/aFernando et al., 2005
BacteriaPseudomonas Chlororaphisn/aFernando et al., 2005
BacteriaPseudomonas Corrugaten/aFernando et al., 2005
BacteriaPseudomonas Fluorescensn/aFernando et al., 2005
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
FungiAspergillus VersicolorSchleibinger et al.,2005
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEurotium AmstelodamiSchleibinger et al.,2005
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiPenicillium BrevicompactumSchleibinger et al.,2005
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiRhizoctonia Solani AG2-2 IIIBcollection of the Sugar Beet Research Institute, Bergen op Zoom, The NetherlandsCordovez et al. 2017
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Borchiin/aSplivallo et al., 2007
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
FungiAspergillus Versicolor Tiraboschinadamp indoor environments, food productsSunesson et al., 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaCarnobacterium Maltaromaticumn/an/a
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
FungiAspergillus Versicoloringrain wallpaperGC/MS-SIMYes
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiPenicillium Brevicompactumingrain wallpaperGC/MS-SIMYes
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiRhizoctonia Solani AG2-2 IIIBPotato Dextrose Agar9Tenax TA / TDGC-MSno
FungiSaccharomyces Cerevisiae Y1001n/an/a
FungiTuber Aestivumn/an/a
FungiTuber Borchiin/an/a
FungiTuber Melanosporumn/an/a
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
FungiAspergillus Versicolor TiraboschiMEAGC/MS


Ethyl Octanoate

Mass-Spectra

Compound Details

Synonymous names
Ethylcaprylate
YYZUSRORWSJGET-UHFFFAOYSA-N
Ethyl caprylate
ETHYL OCTANOATE
Caprylic acid ethylester
Ethyl octoate
Ethyl octylate
Ethyl octanoate, analytical reference material
octanoic acid ethyl
Caprylic acid ethyl ester
Ethyl n-octanoate
octanoic acid ethyl ester
AC1L1PKR
SCHEMBL454
Ethyl ester of octanoic acid
octanoic acid ethyl ester;
Octanoic acid, ethyl ester
n-Octanoic Acid Ethyl Ester
n-Caprylic acid ethyl ester
Ethyl octanoate (natural)
KSC175O5J
NSC8898
CTK0H5754
O0030
NE10664
ACMC-2098ja
C12292
WLN: 7VO2
81C5MOP582
LP001581
Jsp000577
LS-2744
NSC 8898
NSC-8898
DTXSID8051542
SBB061059
UNII-81C5MOP582
ZINC1648316
A801420
CHEBI:87426
DSSTox_GSID_51542
EBD2205436
ANW-15332
AN-22425
TRA0002297
MFCD00009552
LMFA07010447
DSSTox_CID_30094
TR-001246
ST51047128
RTR-001246
DB-040685
AI3-01977
AKOS000120258
J-001572
I14-2586
FT-0631592
BRN 1754470
FEMA No. 2449
Z794499482
Ethyl octanoate, ReagentPlus(R), >=99%
Tox21_303730
106-32-1
Ethyl octanoate, >=98%, FCC, FG
MCULE-2970505348
NCGC00357039-01
Ethyl caprylate, 99% 100g
Ethyl octanoate, Vetec(TM) reagent grade, 98%
CAS-106-32-1
EINECS 203-385-5
Ethyl octanoate, natural, >=98%, FCC, FG
MolPort-003-925-938
WE(2:0/8:0)
IUPAC nameethyl octanoate
SMILESCCCCCCCC(=O)OCC
InchiInChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
FormulaC10H20O2
PubChem ID7799
Molweight172.268
LogP3.2
Atoms32
Bonds31
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaEscherichia Coli ATCC15547American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEscherichia Sp.n/aSchulz and Dickschat, 2007
BacteriaLactobacillus Fermentum LSL 205nanaPogačić et al., 2016
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiSaccharomyces Cerevisiae CR1control citrus black spot disease fermentation processesToffano et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaEscherichia Coli ATCC15547TS brothGC-MS Super Qno
BacteriaEscherichia Sp.n/an/a
BacteriaLactobacillus Fermentum LSL 205curd-based broth mediumGC/MSYes
BacteriaSerratia Proteamaculans 42Mn/an/a
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiSaccharomyces Cerevisiae CR1YEPDAGC/MSno


1,4-xylene

Mass-Spectra

Compound Details

Synonymous names
paraxylene
Scintillar
p-Dimethylbenzene
URLKBWYHVLBVBO-UHFFFAOYSA-N
Chromar
Dimethylbenzene,coking by-products
p-Methyltoluene
Solvent xylene
Para-Xylene
PXY
4-Methyltoluene
p-Xylenes
AC1L1PLL
AC1Q2QRE
P-XYLENE
p-Xylol
ACMC-1BROJ
Xylene,coking b
4-Xylene
p-Xylene, analytical standard
ScintiLene™ Cocktail
1,4-Dimethylbenzene
1,4-Dimethylbenzol
187l
KSC175S8L
Xylene, p-isomer
CHEMBL31561
6WAC1O477V
Benzene, p-dimethyl-
CCRIS 910
CTK0H5985
HSDB 136
S0649
1,4-dimethyl benzene
1,4-Xylene
AS00254
BENZENE,1,4-DIMETHYL
LS-397
NSC72419
RL01514
RP18866
Xylene, p-
A18069
bmse000834
C06756
LTBB002309
p-Xylene-13C8
p-Xylene, pharmaceutical secondary standard; traceable to USP
UNII-6WAC1O477V
ZINC968254
DTXSID2021868
OR000302
OR198617
OR198618
OR245569
OR271024
STL264212
ZB015532
CHEBI:27417
DSSTox_CID_1868
p-XYLENE- D10
AN-22433
ANW-15345
CJ-04643
DSSTox_GSID_21868
LABOTEST-BB LTBB002309
METHYL,(4-METHYLPHENYL)-
NSC 72419
NSC-72419
SC-65191
SC-79143
TRA0007876
Aromatic hydrocarbons, C8, o-xylene-lean
BDBM50008567
DSSTox_RID_76374
MFCD00008556
WLN: 1R D1
ZINC00968254
AI3-52255
p-Xylene, anhydrous, >=99%
TC-104090
TR-001252
AKOS000121124
I01-9720
J-001588
J-524068
1,4-Dimethylcyclohexane, mixture of cis and trans
Benzene, 1,4-dimethyl-
FT-0689271
p-Xylene, for synthesis, 99%
Tox21_201113
106-42-3
F0001-0120
p-Xylene, for HPLC, >=99%
Benzene, 1,4-dimethyl-, oxidized
MCULE-3769448716
NCGC00091661-01
NCGC00091661-02
NCGC00258665-01
p-Xylene, ReagentPlus(R), 99%
CAS-106-42-3
EINECS 203-396-5
68411-39-2
68650-36-2
p-Xylene, 99% 100ml
p-Xylene, SAJ special grade, >=99.0%
MolPort-001-783-900
p-Xylene, SAJ first grade, >=99.0%
p-Xylene [UN1307] [Flammable liquid]
28306-EP2270003A1
28306-EP2277867A2
28306-EP2280003A2
28306-EP2289896A1
28306-EP2301918A1
28306-EP2305825A1
28306-EP2309584A1
28306-EP2314577A1
28306-EP2380568A1
p-Xylene [UN1307] [Flammable liquid]
p-Xylene, purum, >=98.0% (GC)
p-Xylene, puriss. p.a., >=99.0% (GC)
InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H
IUPAC name1,4-xylene
SMILESCC1=CC=C(C=C1)C
InchiInChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
FormulaC6H4(CH3)2
PubChem ID7809
Molweight106.168
LogP3
Atoms18
Bonds18
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationBenzenoids alkylbenzenes

mVOC Specific Details

Volatilization
The Henry's Law constant for 4-xylene is measured as 6.90X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 4-xylene 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 3.1 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 4.1 days(SRC). 4-Xylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 4-Xylene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 8.84 mm Hg(3).
Literature: (1) Foster P et al; Fresen Environ Bull 3: 318-323 (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)
Soil Adsorption
Koc values of 246 and 540 have been measured for 4-xylene in silt and sandy loam soils respectively(1). A Koc value of 204 was measured for 4-xylene using sandy aquifer materials(2). A median experimental Koc value of 295 has also been reported(3). According to a classification scheme(4), these Koc values suggest that 4-xylene is expected to have moderate to low mobility in soil. A soil leaching column study estimated a 4-xylene Koc of 331 using a chromatographic methodology(5). Another soil column leaching study estimated a Koc range of 118-298 based on HPLC measurement(6).
Literature: (1) Walton BT et al; J Environ Qual 21: 552-558 (1992) (2) Abdul AS et al; Hazard Waste & Hazard Mater 4: 211-22 (1987) (3) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supporting information) (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Xu F et al; J Environ Qual 30: 1618-1623 (2001) (6) ECHA; Search for Chemicals. p-Xylene (CAS 106-42-3) Registered Substances Dossier. European Chemical Agency; Available from, as of June 27, 2016: http://echa.europa.eu/
Vapor Pressure
PressureReference
8.84 mm Hg at 25 deg CChao J et al; J Phys Chem Ref Data 12: 1033-66 (1983)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaBurkholderia Tropica MTo431n/aTenorio-Salgado et al., 2013
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiFusarium Graminearum NIV_9n/aBusko et al., 2014
FungiPaecilomyces Variotii Bainnacompost, soils, food productsSunesson et al., 1995
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaBurkholderia Tropica MTo431Potato dextrose agarHeadspace trapping/ GC-MS
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_9yeast extract sucrose agarSPME/GC-MS
FungiPaecilomyces Variotii BainDG18,MEAGC/MS
FungiTrichodema PseudokoningiiMalt extractGC/MS
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a


4-methylbenzenethiol

Mass-Spectra

Compound Details

Synonymous names
Methylbenzenethiol
Methylthiophenol
paratoluenethiol
p-Methylphenylmercaptan
p-Methylbenzenethiol
p-Methylbenzenthiol
Thiocresol
4-Methylphenylmercaptan
p-Mercaptotoluene
p-Methylthiophenol
p-Tolylthiophenol
WLHCBQAPPJAULW-UHFFFAOYSA-N
4-Methylbenzenethiol
p-Methylphenyl mercaptan
p-tolylmercaptan
4-Methylthiophenol
p-Thiolcresol
p-Toluenethiol
x-Toluenethiol
4-Mercaptotoluene
p-Thiocresol
p-Tolylthiol
4-Methylphenyl mercaptan
4-Toluenethiol
p-mercapto-toluene
p-methyl thiophenol
4-Methyl-benzenethiol
4-methylbenzene thiol
4-THIOCRESOL
AC1L1PLR
p-Tolyl mercaptan
4-methyl-benzenethio
4-methyl-thiophenol
4-methylthio-phenol
4-mercapto-toluen
4-mercapto-toluene
6L2WW9XYZO
Thio-p-cresol
AC1Q2MZ1
Toluene-4-thiol
benzenethiol,4-methyl-
PubChem6809
UNII-6L2WW9XYZO
1-Mercapto-4-methylbenzene
KSC175K5B
M833
UNII-11GBT0K4HR component WLHCBQAPPJAULW-UHFFFAOYSA-N
4-methylbenzene-1-thiol
NSC2227
SCHEMBL72612
thiocresol, p-
CTK0H5550
X4833
4-Methylbenzenethiol, 98%
ACMC-2098jt
Benzenethiol, 4-methyl-
CHEMBL119359
RP19605
STR00880
ar-Toluenethiol (8CI)
HSDB 2024
PHENYLTHIO, 4-METHYL-
AK162882
DTXSID5048188
Jsp000583
NSC 2227
NSC-2227
NSC229565
OR019881
OR198631
OR198632
OR250305
OR256296
PS-5132
Toluene, 4-mercapto-
USAF EK-510
WLN: SHR D1
ANW-15351
BP-12556
CJ-16033
DSSTox_GSID_48188
NSC 41898
SC-00251
TL8006744
DSSTox_CID_28163
DSSTox_RID_82724
MFCD00004851
ZINC19230140
AI3-09056
AI3-25191
KB-204526
LS-154205
LT03330196
NSC-229565
RTR-001261
ST24043913
TR-001261
AKOS000120273
Benzenethiol, methyl- (9CI)
I09-0900
J-001595
J-512887
BRN 0605761
FT-0619525
Tox21_303614
106-45-6
F0001-0122
MCULE-7745246721
NCGC00257443-01
CAS-106-45-6
EINECS 203-399-1
26445-03-4
MolPort-000-157-563
65206-EP2270114A1
65206-EP2305648A1
65206-EP2308812A2
86384-EP2269978A2
86384-EP2269985A2
86384-EP2269991A2
86384-EP2284150A2
86384-EP2284151A2
86384-EP2284152A2
86384-EP2284153A2
86384-EP2284155A2
86384-EP2284156A2
86384-EP2284164A2
86384-EP2287140A2
86384-EP2287148A2
86384-EP2287150A2
86384-EP2295419A2
86384-EP2305637A2
4-06-00-02153 (Beilstein Handbook Reference)
InChI=1/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H
IUPAC name4-methylbenzenethiol
SMILESCC1=CC=C(C=C1)S
InchiInChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
FormulaC7H8S
PubChem ID7811
Molweight124.2
LogP2.58
Atoms16
Bonds16
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationBenzenoids Thiols

mVOC Specific Details

Boiling Point
DegreeReference
195 deg C @ 760 mm HgBudavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1591
Volatilization
The Henry's Law constant for 4-thiocresol is estimated as 3.6X10-4 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 4-thiocresol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life of the neutral species from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3 hrs(SRC). The volatilization half-life of the neutral species from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5.2 days(SRC). A pKa of 6.82(3) for 4-thiocresol indicates that the anionic form of 4-thiocresol will exist in slightly acidic to basic waters and the anionic form is not expected to volatilize from water(SRC). 4-Thiocresol's Henry's Law constant(1) indicates that volatilization of the neutral species from moist soil surfaces may occur(SRC). However, 4-thiocresol in the anionic form is not expected to volatilize. 4-Thiocresol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.807 mm Hg(4).
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) Serjeant, E.P., Dempsey B.; Ionisation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry (IUPAC). IUPAC Chemical Data Series No. 23. NY, NY: Pergamon Press, Inc. p. 279 (1979) (4) Dykyj J, Repas M; Petrochemia 18: 179-98 (1973)
Solubility
Insol in water; sol in alcohol, ether
Literature: Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1591
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for 4-thiocresol can be estimated to be 430(SRC). According to a classification scheme(2), this estimated Koc value suggests that 4-thiocresol is expected to have moderate mobility in soil. The pKa of 4-thiocresol is 6.82(3) indicating that the anionic form of 4-thiocresol will exist in slightly acidic to basic soils and anions are expected to have higher mobility than the neutral species(SRC). Volatilization from moist soil surfaces is not expected to be an important fate process for the anionic species.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry (IUPAC). IUPAC Chemical Data Series No. 23. NY, NY: Pergamon Press, Inc. p. 279 (1979)
Vapor Pressure
PressureReference
0.807 mm Hg @ 25 deg CDykyj J, Repas M; Petrochemia 18: 179-98 (1973)

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a


Propane-1-thiol

Mass-Spectra

Compound Details

Synonymous names
propylmercaptan
Propanethiol
Propanethiols
propanthiol
Propylthiol
n-Propylmercaptan
SUVIGLJNEAMWEG-UHFFFAOYSA-N
Thiopropyl alcohol
PROPYL MERCAPTAN
propane thiol
n-Propylthiol
n-propanethiol
1-Propylmercaptan
n-Thiopropyl alcohol
1-Mercaptopropane
n-Propyl mercaptan
Propyl mercaptan, analytical standard
NPM™
1-Propanethiol
1-propylthiol
1-propanthiol
AC1Q7GOX
Mercaptan C3
AC1L1POU
3-Mercaptopropyl Silica Gel
1-Propyl mercaptan
Propane-1-thiol
1-propane thiol
1-propyl thiol
KSC176I9H
n-C3H7SH
Propyl mercaptan, >=98%
UN2402
M1979
CTK0H6493
4AB0N08V2H
P0488
ZINC897490
LTBB002964
UNII-4AB0N08V2H
HSDB 1037
C08390
CCRIS 1246
CHEBI:8473
DTXSID5026750
OR000158
OR273946
CHEMBL1236818
LS-3076
Jsp000626
1-Propanethiol, 99%
A801560
ACMC-2098n6
SC-91751
AN-22461
ANW-15472
TRA0025519
KB-13187
MFCD00004900
TR-001374
RTR-001374
I09-0183
J-001693
AKOS000121933
ZINC112983710
FT-0625298
FT-0608279
FT-0695249
FEMA No. 3521
BRN 1696860
107-03-9
F8880-8482
MCULE-8267649092
1-Propanethiol, natural, >=98%, FG
EINECS 203-455-5
79869-58-2
51285-52-0
Propanethiols [UN2402] [Flammable liquid]
MolPort-001-782-697
6898-84-6 (hydrochloride salt)
135302-EP2274983A1
135120-EP2280000A1
135120-EP2292228A1
135302-EP2292228A1
146588-EP2292597A1
146588-EP2377849A2
4-01-00-01449 (Beilstein Handbook Reference)
InChI=1/C3H8S/c1-2-3-4/h4H,2-3H2,1H
1-PROPANETHIOL 3 3'-[[2 2-BIS[(3-MERCAPTOPROPOXY)METHYL]-1 3-PROPANEDIYL]BIS(OXY)]BIS-
IUPAC namepropane-1-thiol
SMILESCCCS
InchiInChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
FormulaC3H8S
PubChem ID7848
Molweight76.16
LogP1.61
Atoms12
Bonds11
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationThiols sulfur compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for propyl mercaptan is 4.08X10-3 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that propyl mercaptan 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 2.6 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 3.5 days(SRC). Propyl mercaptan's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Propyl mercaptan is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 154 mm Hg(3).
Literature: (1) Przyjazny A et al; J Chromatog 280: 249-260 (1983) (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. Design Inst Phys Prop Data, Amer Inst Chem Eng. NY, NY: Hemisphere Pub Corp. 4 vol (1989)
Soil Adsorption
The Koc of propyl mercaptan is estimated as 230(SRC), using a log Kow of 1.81(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that propyl mercaptan is expected to have moderate mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 7 (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: 17-28 (1983)
Vapor Pressure
PressureReference
154.2 mm Hg at 25 deg C /Extrapolated/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a


Compound Details

Synonymous names
Caprinaldehyde
Decanaldehyde
Capraldehyde
DECALDEHYDE
Caprinic aldehyde
KSMVZQYAVGTKIV-UHFFFAOYSA-N
KSMVZQYAVGTKIV-UHFFFAOYSA-
n-DECYLALDEHYDE
Capric aldehyde
Decylic aldehyde
Decanal
n-Decaldehyde
Decyl aldehyde
n-Decanal
Decanal, analytical standard
n-Decyl aldehyde
AC1Q2VYO
AC1L1QFM
1-Decanal
Aldehyde C10
1-Decyl aldehyde
SCHEMBL2540
Decanal (natural)
KSC176G3J
U211
NSC6087
ACMC-1C59Q
C-10 aldehyde
D0032
CTK0H6334
Aldehyde C-10
HSDB 288
31Z90Q7KQJ
WLN: VH9
HMDB11623
NE10468
N-decanal (capric aldehyde)
1-Decanal(mixed isomers)
C12307
UNII-31Z90Q7KQJ
LS-2367
CHEMBL2228377
LP001404
NSC 6087
NSC-6087
DTXSID4021553
SBB058676
Jsp000949
ZINC1693270
A802551
CHEBI:31457
DSSTox_CID_1553
ANW-16447
AN-22691
Natural Decanal(C-10)
KB-49635
EBD2219840
SC-22770
DSSTox_GSID_21553
AK-44487
TRA0073044
MFCD00007031
LMFA06000052
DSSTox_RID_76207
ST24030299
AI3-04860
DB-041074
ST51037233
RTR-002413
TR-002413
AKOS000120018
S14-1463
J-002749
FEMA No. 2362
BRN 1362530
FT-0631643
I14-13645
Decanal, natural, >=97%, FG
Tox21_302656
EN300-20146
112-81-2
112-31-2
decanal (ACD/Name 4.0)
Decanal, >=95%, FCC, FG
NCGC00256769-01
CAS-112-31-2
Decanal, >=98% (GC), liquid
EINECS 203-957-4
MolPort-001-769-696
InChI=1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
IUPAC namedecanal
SMILESCCCCCCCCCC=O
InchiInChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
FormulaC10H20O
PubChem ID8175
Molweight156.269
LogP3.43
Atoms31
Bonds30
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes

mVOC Specific Details

Volatilization
The Henry's Law constant for decaldehyde is 1.8x10-3 atm-cu m/mole(1). This Henry's Law constant indicates that decaldehyde 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 2 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 5 days(SRC). Decaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Decaldehyde is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.103 mm Hg(3).
Literature: (1) Zhou X, Mopper K; Environ Sci Technol 24: 1482-5 (1990) (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)
Solubility
In water 0.00156 mg/L at 25 deg C
Literature: Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 739
Literature: #Soluble in ethanol, ether, acetone; slightly soluble in carbon tetrachloride
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-142
Literature: #Soluble in 80% alcohol, fixed oils, volatile oils, mineral oil; insoluble in glycerol
Literature: Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 371
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of decaldehyde can be estimated to be 70(SRC). According to a classification scheme(2), this estimated Koc value suggests that decaldehyde is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 20, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.103 mm Hg at 25 deg C/ from experimentally derived coefficientsDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens IN937atriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus Subtilis 168triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis GB03triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBiofilms A (Rivularia Sp./Calothrix Parietina Community)n/aHoeckelmann et al., 2004
BacteriaBurkholderia Hospita LMG 20598n/aBlom et al., 2011
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCalothrix Sp.n/aHoeckelmann et al., 2004
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaCollimonas Pratensis TER91narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaPaenibacillus Sp. P4narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPedobacter Sp. V48narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaPlectonema Notatumn/aHoeckelmann et al., 2004
BacteriaPlectonema Sp.n/aHoeckelmann et al., 2004
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
BacteriaStenotrophomonas MaltophiliaReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaTolypothrix Distortan/aHoeckelmann et al., 2004
FungiAscocoryne Sarcoides NRRL 50072n/aMallette et al. 2012
FungiCladosporium CladosporiodesHedlund et al 1995
FungiCladosporium HerbarumHedlund et al 1995
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al 1991
FungiPenicillium Paneum (Conidia)n/aChitarra et al., 2004
FungiPenicillium SpinulosumHedlund et al 1995
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTrichoderma VirideHung et al., 2013
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
FungiSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesZiegenbein et al., 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens IN937aMurashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Subtilis 168Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis GB03Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaBiofilms A (Rivularia Sp./Calothrix Parietina Community)n/an/a
BacteriaBurkholderia Hospita LMG 20598MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCalothrix Sp.n/an/a
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaCollimonas Pratensis TER91sand containing artificial root exudatesGC/MSNo
BacteriaMicrobacterium Oxydansn/an/a
BacteriaPaenibacillus Sp. P4sand containing artificial root exudatesGC/MSNo
BacteriaPedobacter Sp. V48sand containing artificial root exudatesGC/MSNo
BacteriaPhormidium Sp.n/an/a
BacteriaPlectonema Notatumn/an/a
BacteriaPlectonema Sp.n/an/a
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaRivularia Sp.n/an/a
BacteriaSerratia Marcescensn/an/a
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptomyces Lateritiusn/an/a
BacteriaTolypothrix Distortan/an/a
FungiAscocoryne Sarcoides NRRL 50072Minimal mediumPTR-MS and SPME GC-MS
FungiCladosporium CladosporiodesGC-MSno
FungiCladosporium HerbarumGC-MSno
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiMortierella Isabellinamalt extact agardiethyl extraction, GC-MSno
FungiPenicillium Paneum (Conidia)Malt extract mediumHeadspace analysis using a Fisons Instruments autosampler HS 800 (Interscience, Breda, The Netherlands) GC/MS.
FungiPenicillium SpinulosumGC-MSno
FungiTrichodema PseudokoningiiMalt extract/Low mediumGC/MS
FungiTrichodema VirideMalt extract/Low mediumGC/MS
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTuber Aestivumn/an/a
FungiGanoderma LucidumnaGC/MSNo
FungiSpongiporus LeucomallellusnaGC/MSNo


Undecan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Hendecanoic alcohol
HENDECANOL
KJIOQYGWTQBHNH-UHFFFAOYSA-N
Undecanol
Undecyl alcohol
Hendecyl alcohol
n-Hendecylenic alcohol
Decyl carbinol
n-Undecanol
1-Hendecanol
n-Undecyl alcohol
Alcohol, undecyl
Tip-Nip
AC1L1QGD
1-UNDECANOL
Pri-n-undecyl alcohol
Neodol 1
1-Undecyl alcohol
Alcohol C11
AC1Q2W7K
C11 alcohol
Decane, hydroxymethyl deriv.
ACMC-1CA8G
Neoflex 11
Undecan-1-ol
SCHEMBL20655
5912AF
CTK0H5167
U0005
Dlcohol c-11 undecylic
HMDB13113
Alcohol C-11
n-Undecan-1-ol
CHEMBL444525
NE10350
06MJ0P28T3
Undecanol-(1)
HSDB 1089
Fatty alcohol(C11)
DTXSID0026915
STL280304
NSC403667
LS-3149
LP002947
SBB059909
ZINC1596062
UNII-06MJ0P28T3
DSSTox_CID_6915
CHEBI:87499
DSSTox_GSID_26915
AN-22700
KB-66637
TRA0127006
1-Undecanol, 99%
ANW-16468
MFCD00004751
LMFA05000144
DSSTox_RID_78252
AI3-00330
CS-W004292
TR-002432
ST51046176
RTR-002432
NSC 403667
NSC-403667
AKOS009031434
J-002774
Undecyl alcohol, 97%, FG
FT-0608326
FEMA No. 3097
BRN 1698334
I14-17883
EN300-20041
Tox21_300548
Tox21_201585
F8881-3903
112-42-5
MCULE-9897986150
NCGC00164024-01
NCGC00164024-02
NCGC00164024-03
NCGC00254401-01
NCGC00259134-01
EINECS 203-970-5
CAS-112-42-5
143819-62-9
MolPort-001-788-271
1-Undecanol, purum, >=98.0% (GC)
4-01-00-01835 (Beilstein Handbook Reference)
IUPAC nameundecan-1-ol
SMILESCCCCCCCCCCCO
InchiInChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3
FormulaCH3(CH2)9CH2OH
PubChem ID8184
Molweight172.312
LogP3.92
Atoms36
Bonds35
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for 1-undecanol is estimated as 7.23X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1-undecanol 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 20 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 10 days(SRC). 1-Undecanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The volatilization half-life from a model pond is about 9 months when adsorption is considered(3). 1-Undecanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 2.97X10-3 mm Hg(4).
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) US EPA; EXAMS II Computer Simulation (1987) (4) Daubert TE, Danner RP; Data Compilation, Tables of Properties of Pure Cmpds, Design Inst for Phys Prop Data, Am Inst for Phys Prop Data, NY, NY (1989)
Soil Adsorption
The Koc of 1-undecanol is estimated as 8,800(SRC), using a log Kow of 4.72(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 1-undecanol is expected to be immobile in soil.
Literature: (1) Abraham MH et al; J Pharm Sci 83: 1085-100 (1994) (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
2.97X10-3 mm Hg at 25 deg C (est)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a


Dodecan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Dodecylalcohol
Hydroxydodecane
laurylalcohol
Dodecanol
LQZZUXJYWNFBMV-UHFFFAOYSA-N
Dodecyl alcohol
Duodecyl alcohol
Laurinic alcohol
Lauroyl alcohol
Undecyl carbinol
Dodecyl alcoho
Lauric alcohol
Lauryl alcohol
Lorol
Lorol special
Pisol
1-Hydroxydodecane
n-Dodecanol
Lipocol L
1DO
AC1Q7CPX
n-Dodecyl alcohol
n-Lauryl alcohol
1-DODECANOL
Dodecanol-1
Siponol L2
Siponol L5
1-Dodecyl alcohol
AC1L1QH4
AC1Q2W6M
Alcohol C12
C12 alcohol
Hainol 12SS
Karukoru 20
Lorol 5
Lorol 7
1-Dodecanol, analytical standard
Conol 20P
Conol 20PP
Lauryl 24
Lorol C12
SCHEMBL6844
Sipol L12
Siponol 25
Adol 10
Adol 11
Adol 12
Alfol 12
Dodecan-1-ol
EPAL 12
KSC175C0L
Lorol 11
n-Lauryl alcohol, primary
UNII-2C8M6XLB5C component LQZZUXJYWNFBMV-UHFFFAOYSA-N
UNII-T7ZJT3I9X2 component LQZZUXJYWNFBMV-UHFFFAOYSA-N
ACMC-1C59L
CHEMBL24722
NAA 42
NSC3724
Alcohol C-12
Cachalot L-50
Cachalot L-90
CCRIS 662
CTK0H5105
D0978
HMDB11626
Philcohol 1200
DB06894
Dytol J-68
Lorol C 12
n-Dodecan-1-ol
NE10351
UNII-S4827SZE3L component LQZZUXJYWNFBMV-UHFFFAOYSA-N
178A96NLP2
C02277
C8-18 Alcohols
Dodecanol, 1-
Fatty alcohol(C12)
HSDB 1075
WLN: Q12
CO-1214
CO-1214N
CO-1214S
CS-D1360
DTXSID5026918
FEMA Number 2617
Lorol C8-C10 special
LP003195
LS-2878
MA-1214
NSC 3724
NSC-3724
SBB008734
STL301829
UNII-B1K89384RJ component LQZZUXJYWNFBMV-UHFFFAOYSA-N
CHEBI:28878
Co-1214S1-dodecanol
DSSTox_CID_6918
Lauryl alcohol, United States Pharmacopeia (USP) Reference Standard
S 1298
UNII-178A96NLP2
ZINC1529403
AN-43138
ANW-16485
DSSTox_GSID_26918
KB-12051
Lorol C12-C14
TRA0037635
Alcohols, C8-18
DSSTox_RID_78253
LMFA05000001
MFCD00004753
Nacol 12-96
AI3-00309
DB-003637
Lauryl alcohol, >=98%, FG
RTR-002445
ST51046177
TR-002445
AKOS009031450
EPA Pesticide Chemical Code 001509
Q-200121
BRN 1738860
FEMA No. 2617
FT-0607710
FT-0619169
FT-0638555
FT-0638873
FT-0693265
Lorol C 12/98
I14-17885
I14-59074
I14-94627
1-Dodecanol, 98.0%
1-Dodecanol, reagent grade, 98%
EN300-20043
Fatty (C8-C18) alcohol
Tox21_202124
Tox21_300120
112-53-8
3B1-001845
Dytol J-68 (VAN)
1322-35-6
8014-32-2
8032-08-4
8032-09-5
8032-10-8
MCULE-9381688904
NCGC00164341-01
NCGC00164341-02
NCGC00164341-03
NCGC00253987-01
NCGC00259673-01
CAS-112-53-8
EINECS 203-982-0
EINECS 271-359-0
Oxo alcohol still bottoms (C8-18 alcohols)
27342-88-7
68551-07-5
68855-55-0
75782-86-4
1-Dodecanol, ACS reagent, >=98.0%
1-dodecanol (ACD/Name 4.0)
1-Dodecanol, 98% 250g
1-Dodecanol, SAJ special grade, >=97.0%
1-Dodecanol, Selectophore(TM), >=98.0%
MolPort-001-779-974
1-Dodecanol, Vetec(TM) reagent grade, 98%
1173838-88-4
Co 12Co-1214Co-1214N
4-01-00-01844 (Beilstein Handbook Reference)
IUPAC namedodecan-1-ol
SMILESCCCCCCCCCCCCO
InchiInChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
FormulaCH3(CH2)10CH2OH
PubChem ID8193
Molweight186.339
LogP4.36
Atoms39
Bonds38
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for 1-dodecanol is reported as 5.19X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 1-dodecanol 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 27 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 12 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The volatilization half-life from a model pond is about 11 months when adsorption is considered(3). 1-Dodecanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Dodecanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 8.48X10-4 mm Hg(4).
Literature: (1) Yaws CL et al; Waste Manag 17: 541-7 (1997) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; EXAMS II Computer Simulation (1987) (4) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals: Data Compilation. NY: Hemisphere Pub Corp (1989)
Soil Adsorption
Koc values of 2042-3388 were reported for 1-dodecanol in humic acid(1). According to a classification scheme(2), this Koc range suggests that 1-dodecanol is expected to have slight mobility in soil. Koc values of 2570-6574, 2337-11,184, 7700 and 16,700-17,981 were reported for 1-dodecanol in activated sludge, sediment, suspended solids and suspended solids with activated sludge, respectively(1).
Literature: (1) van Compernolle R et al; Ecotoxicol Environ Saf 64: 61-74 (2006) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
8.48X10-4 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaEscherichia Colin/aTait et al., 2014
BacteriaEscherichia Coli O157:H7China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaKlebsiella Pneumoniaen/aTait et al., 2014
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaShigella Flexneri CGCMCC 1.1868China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaStaphylococcus Aureusn/aTait et al., 2014
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
BacteriaCitrobacter Freundii ATCC 33128American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEnterobacter Aerogenes ATCC 13048American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEnterobacter Cloacaen/aArnold and Senter, 1998
BacteriaEnterobacter Cloacae ATCC 13047American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEscherichia Coli ATCC 25922American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaL Isteria Monocytogenesn/aArnold and Senter, 1998
BacteriaSalmonella Enteritidisn/aArnold and Senter, 1998
BacteriaSalmonella Paratyphi KYAmerican Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaSalmonella Typhimurium ATCC 14082American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaShigella Sonnei ATCCV 25931American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaEscherichia Coli O157:H7Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaShigella Flexneri CGCMCC 1.1868Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
BacteriaCitrobacter Freundii ATCC 33128TS brothGC-MS SPMEyes
BacteriaEnterobacter Aerogenes ATCC 13048TS brothGC-MS SPMEyes
BacteriaEnterobacter CloacaeHS-SPME/GC-MS
BacteriaEnterobacter Cloacae ATCC 13047TS brothGC-MS SPMEyes
BacteriaEscherichia Coli ATCC 25922TS brothGC-MS SPMEyes
BacteriaL Isteria MonocytogenesHS-SPME/GC-MS
BacteriaSalmonella EnteritidisHS-SPME/GC-MS
BacteriaSalmonella Paratyphi KYTS brothGC-MS SPMEyes
BacteriaSalmonella Typhimurium ATCC 14082TS brothGC-MS SPMEyes
BacteriaShigella Sonnei ATCCV 25931TS brothGC-MS SPMEyes