Results for:
PubChem ID: 62204

(3E)-penta-1,3-diene

Mass-Spectra

Compound Details

Synonymous names
Pentadiene
Piperylene
sJP@DiYXIH
PMJHHCWVYXUKFD-SNAWJCMRSA-N
trans-Piperylene
CH2=CHCH=CHCH3
1-Methylbutadiene
trans-1-Methylbutadiene
AC1L1WOD
C5 Olefin copolymer
00OA1GPF8R
UNII-00OA1GPF8R
1,3-PENTADIENE
P0647
P1841
P0037
NSC73901
1,trans-3-Pentadiene
trans-1,3-Pentadiene
UNII-FW963NF88B component PMJHHCWVYXUKFD-SNAWJCMRSA-N
HSDB 6139
RCRA waste number U186
HSDB 6063
CCRIS 8964
(E)-CH2=CHCH=CHCH3
HE346321
OR034820
OR083749
OR239275
AN-5891
CHEBI:74165
trans-1,3-Pentadiene, analytical standard
ZINC1699364
NSC-73901
NSC 73901
DTXSID50858710
AN-19793
AB1008383
SC-18570
trans-Penta-1,3-diene
E-1, 3-pentadiene
Alkenes, C5, polymd.
Pentadiene, 1,3-
RT-003460
KB-150515
LS-101415
LS-101416
AKOS015913480
RCRA waste no. U186
J-012974
FT-0606738
FT-0608023
BRN 1523659
BRN 1523657
BB 0262541
I14-46789
1,3-PENTADIENE (E)
(E)-1,3-Pentadiene
trans-1,3-Pentadiene (stabilized with TBC)
trans-1,3-Pentadiene, 90%
3B1-002798
3B1-005672
504-60-9
1,3-Pentadiene, mixture of cis and trans
(3E)-1,3-Pentadiene
2004-70-8
EINECS 207-995-2
EINECS 217-909-5
41050-31-1
68308-15-6
(3E)-penta-1,3-diene
1,3-PENTADIENE, (E)-
1,3-Pentadiene, (cis & trans mixed)
1,3-Pentadiene, (3E)-
1,3-PENTADIEN-1-YL, (3E)-
4-01-00-00994 (Beilstein Handbook Reference)
4-01-00-00995 (Beilstein Handbook Reference)
InChI=1/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4
Microorganism:

Yes

IUPAC name(3E)-penta-1,3-diene
SMILESCC=CC=C
InchiInChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+
FormulaC5H8
PubChem ID62204
Molweight68.119
LogP2.02
Atoms13
Bonds12
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkenes

mVOC Specific Details

Volatilization
The Henry's Law constant for trans-1,3-pentadiene is estimated as 0.12 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that trans-1,3-pentadiene 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 51 min(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 3.3 days(SRC). trans-1,3-Pentadiene's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of trans-1,3-pentadiene from dry soil surfaces may exist based upon a vapor pressure of 411 mm Hg(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng NY, NY: Hemisphere Pub Corp Vol 2 (1989)
Literature: #The Henry's Law constant for 1,3-pentadiene is estimated as 0.069 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1,3-pentadiene is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 1 hour(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 78 hours(SRC). 1,3-Pentadiene's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 1,3-pentadiene from dry soil surfaces exists based upon a vapor pressure of 405 mm Hg(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical Data. NY, NY: McGraw-Hill 6th ed (1984)
Soil Adsorption
The Koc of trans-1,3-pentadiene is estimated as 500(SRC), using a measured log Kow of 2.44(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that trans-1,3-pentadiene is expected to have low mobility in soil(SRC).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal, Quebec, Canada (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: 17-28 (1983)
Literature: #The Koc of 1,3-pentadiene is estimated as 500(SRC), using a log Kow of 2.44(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 1,3-pentadiene is expected to have low mobility in soil(SRC).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res. Lab., Montreal Quebec, Canada (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: 17-28 (1983)
Vapor Pressure
PressureReference
411 mm Hg @ 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
405 mm Hg @ 25 deg CPerry RH, Green D; Perry's Chemical Handbook. Physical and Chemical Data. NY, NY: McGraw-Hill 6th ed (1984)

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAspergillus Versicolor Tiraboschinadamp indoor environments, food productsSunesson et al., 1995
FungiTuber SimoneaNoneNone March et al., 2006
FungiTuber Aestivumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Simonean/aAyme Truffe of Grignan, 26230 France March et al., 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAspergillus Versicolor TiraboschiDG18GC/MS
FungiTuber SimoneaNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Aestivumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MS