Results for:
chemical Classification: alkynes

Prop-1-ynylbenzene

Mass-Spectra

Compound Details

Synonymous names
Phenylmethylacetylene
Methylphenylacetylene
Methylphenylethyne
phenylpropyne
GHUURDQYRGVEHX-UHFFFAOYSA-N
Methyl phenyl acetylene
1-Propynylbenzene
2-Propynylbenzene
1-Phenylpropyne
Prop-1-ynylbenzene
AC1L2C8Q
Benzene, propynyl-
AC1Q1J26
1-Phenylpropyne-1
1-Methyl-2-phenylacetylene
ACMC-1B99H
Prop-1-ynyl-benzene
CTK0F4878
P0219
CHEMBL105998
1-Phenyl-1-propyne
448376BFQC
Benzene, 1-propynyl-
OR012282
OR324898
AK135901
HE110349
Propyne, 1-phenyl-
UNII-448376BFQC
ZINC1845841
CJ-30154
3-Phenyl-2-propyne-1-ylidyneradical
AJ-31876
Prop-1-yn-1-ylbenzene
ANW-35323
AX8060123
CC-04969
SC-98424
KB-13103
TL8004745
DTXSID10217667
TRA0058006
FCH1115057
MFCD00009272
C-24749
BDBM50026185
DB-055018
RTR-037456
TR-037456
I01-8166
AKOS015888271
ghl.PD_Mitscher_leg0.471
FT-0608231
I01-10420
673-32-5
1-Phenyl-1-propyne, 99%
MCULE-3601815161
EINECS 211-607-7
133010-00-1
MolPort-002-488-676
InChI=1/C9H8/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,1H
Microorganism:

Yes

IUPAC nameprop-1-ynylbenzene
SMILESCC#CC1=CC=CC=C1
InchiInChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,1H3
FormulaC9H8
PubChem ID69601
Molweight116.163
LogP2.96
Atoms17
Bonds17
H-bond Acceptor0
H-bond Donor0
Chemical Classificationbenzenoids alkynes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber BrumaleFortywoodland of the Basilicata regionMauriello et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Brumalemicroextraction–gas chromatography–mass spectrometry analysis (SPME–GC–MS)No


Compound Details

Synonymous names
Junipal
HE105151
SCHEMBL14849666
AKOS022504703
501-91-7
2-THIOPHENECARBOXALDEHYDE,5-(1-PROPYN-1-YL)-
2-Thiophenecarboxaldehyde, 5-(1-propyn-1-yl)-
Microorganism:

Yes

IUPAC name
SMILES
Inchi
Formula
PubChem ID10931604
Molweight150.2
LogP2.72
Atoms16
Bonds16
H-bond Acceptor1
H-bond Donor0
Chemical Classificationsulfur compounds heterocylic compounds aldehydes alkynes thioethers thiophenes sulfides

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fungi Daedalea JuniperinaBirkinshaw and P. Chaplen 1955
FungiDaedalea Juniperinan/aStotzky and Schenk, 1976
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fungi Daedalea Juniperinano
FungiDaedalea Juniperinan/an/a


Acetylene

Mass-Spectra

Compound Details

Synonymous names
Polyacetylenes
Polyacetylene
Ethenylene
Acetylen
ACETYLENE
Azetylen
HSFWRNGVRCDJHI-UHFFFAOYSA-N
Narcylen
Vinylene
ETHENYLENE GROUP
Ethine
Ethyne
Vinylene radical
CH#CH
Ethin
HC#CH
Acetylene, dissolved
Welding Gas
Ethyne, homopolymer
C2H2
AC1L1MA3
UN1001
CTK1H3489
HSDB 166
OC7TV75O83
AC1Q2828
CHEMBL116336
C01548
UNII-OC7TV75O83
Carbon (C2)
DTXSID6026379
OR241809
OR247937
UN 1001
CHEBI:27518
ethen-1,2-diyl
AN-23825
LS-13953
[CH(CH)]
74-86-2
MCULE-9422154630
EINECS 200-816-9
25067-58-7
7777-EP2272828A1
7777-EP2272832A1
7777-EP2275417A2
7777-EP2275418A1
7777-EP2275427A1
7777-EP2275469A1
7777-EP2277848A1
7777-EP2280274A2
7777-EP2282200A2
7777-EP2284157A1
7777-EP2284159A1
7777-EP2284162A2
7777-EP2284163A2
7777-EP2287940A1
7777-EP2289965A1
7777-EP2292586A2
7777-EP2292604A2
7777-EP2295399A2
7777-EP2295412A1
7777-EP2295413A1
7777-EP2295433A2
7777-EP2295503A1
7777-EP2301536A1
7777-EP2301538A1
7777-EP2301937A1
7777-EP2305677A1
7777-EP2305808A1
7777-EP2305825A1
7777-EP2308843A1
7777-EP2308857A1
7777-EP2308861A1
7777-EP2308882A1
7777-EP2311455A1
7777-EP2311814A1
7777-EP2311836A1
7777-EP2316452A1
7777-EP2316905A1
7777-EP2316906A2
7777-EP2380867A1
Acetylene, dissolved [UN1001] [Flammable gas]
10951-EP2269610A2
10951-EP2272839A1
10951-EP2272840A1
10951-EP2277848A1
10951-EP2277881A1
10951-EP2281818A1
10951-EP2289510A1
10951-EP2289518A1
10951-EP2292231A1
10951-EP2298743A1
10951-EP2298767A1
10951-EP2298770A1
10951-EP2305653A1
10951-EP2314587A1
10951-EP2316457A1
10951-EP2316458A1
10951-EP2316825A1
10951-EP2316826A1
10951-EP2316827A1
10951-EP2316828A1
10951-EP2371811A2
16125-EP2281563A1
16125-EP2308848A1
16125-EP2316459A1
17246-EP2272822A1
17246-EP2272832A1
17246-EP2272843A1
17246-EP2275469A1
17246-EP2277858A1
17246-EP2281817A1
17246-EP2284169A1
17246-EP2287161A1
17246-EP2287162A1
17246-EP2287940A1
17246-EP2289965A1
17246-EP2292593A2
17246-EP2295414A1
17246-EP2298767A1
17246-EP2298828A1
17246-EP2301922A1
17246-EP2301932A1
17246-EP2301983A1
17246-EP2305672A1
17246-EP2305695A2
17246-EP2305696A2
17246-EP2305697A2
17246-EP2305698A2
17246-EP2308510A1
17246-EP2308828A2
17246-EP2308882A1
17246-EP2308926A1
17246-EP2308960A1
17246-EP2309564A1
17246-EP2309584A1
17246-EP2311850A1
17246-EP2314586A1
17246-EP2314587A1
38152-EP2301932A1
38152-EP2311796A1
38152-EP2311797A1
38152-EP2311798A1
38152-EP2311799A1
Acetylene, dissolved [UN1001] [Flammable gas]
Microorganism:

Yes

IUPAC nameacetylene
SMILESC#C
InchiInChI=1S/C2H2/c1-2/h1-2H
FormulaC2H2
PubChem ID6326
Molweight26.038
LogP0.15
Atoms4
Bonds3
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkines alkynes

mVOC Specific Details

Volatilization
The Henry's Law constant for acetylene is estimated as 2.2X10-2 atm-cu m/mole(SRC) derived from its vapor pressure, 3.65X10+4 mm Hg(1), and water solubility, 1,200 mg/L(2). This Henry's Law constant indicates that acetylene 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 1.5 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 2 days(SRC). Acetylene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of acetylene from dry soil surfaces will exist(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 (1998) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed. Boca Ratin, FL: CRC Press, p. 20 (2010) (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 acetylene is estimated as 2(SRC), using a log Kow of 0.37(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that acetylene is expected to have very high mobility in soil. Less than 1 ppm of gas acetylene was absorbed to dry soil and a maximum of 90 ppm of acetylene was absorbed to moist soil samples taken from 6 soil samples from Oregon, Iowa and Saskatchewan, Canada(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. 4 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Jan 15, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Smith et al.; Soil Science 116: 313-319 (1973)
Vapor Pressure
PressureReference
3.65X10+4 mm Hg at 25 deg C (est)Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1998)

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
FungiPenicillium Digitatumn/aStotzky and Schenk, 1976
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
FungiPenicillium Digitatumn/an/a


3,6-dimethoxy-9-(2-phenylethynyl)fluoren-9-ol

Compound Details

Synonymous names
NBXSDRNTJOXRMZ-UHFFFAOYSA-N
AC1LCILC
3,6-dimethoxy-9-(2-phenylethynyl)fluoren-9-ol
3,6-Dimethoxy-9-(phenylethynyl)-9H-fluoren-9-ol #
Fluoren-9-ol, 3,6-dimethoxy-9-(2-phenylethynyl)-
Microorganism:

Yes

IUPAC name3,6-dimethoxy-9-(2-phenylethynyl)fluoren-9-ol
SMILESCOC1=CC2=C(C=C1)C(C3=C2C=C(C=C3)OC)(C#CC4=CC=CC=C4)O
InchiInChI=1S/C23H18O3/c1-25-17-8-10-21-19(14-17)20-15-18(26-2)9-11-22(20)23(21,24)13-12-16-6-4-3-5-7-16/h3-11,14-15,24H,1-2H3
FormulaC23H18O3
PubChem ID631096
Molweight342.394
LogP4.33
Atoms44
Bonds47
H-bond Acceptor3
H-bond Donor1
Chemical ClassificationAlcohols alkynes benzenoids ethers

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaShewanella Algae YM20nasea sediment in east China coastGong et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaShewanella Algae YM20NA mediumSPME-GC/MSNo