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Results for:
PubChem ID: 8063
Pentanal
Mass-Spectra
Compound Details
Synonymous names
Valerylaldehyde
Pentanaldehyde
pentylaldehyde
Valeraldehyde
Amylaldehyde
Pentaldehyde
Valerianic aldehyde
pentanoyl
PENTANAL
HGBOYTHUEUWSSQ-UHFFFAOYSA-N
Pentyl aldehyde
Valeraldehyde, analytical standard
Valeral
Valeric aldehyde
Valeryl aldehyde
n-Valeraldehyde
Amyl aldehyde
Butyl formal
PNO
PTL
Valeric acid aldehyde
n-Valeric aldehyde
n-Pentanal
AC1Q6QKC
AC1Q2VCI
1-pentanal
5-OXOPENTYL
ACMC-1CCBN
Pentanal 95%
AC1L1Q6I
Valeraldehyde, 97%
n-C4H9CHO
Aldehydes, C5
KSC175C8H
pentan-1-al
n-Valeraldehyde (natural)
I852
CV0015
UN2058
CHEMBL18602
WLN: VH4
HSDB 851
CTK0H5183
DB01919
LS-511
NSC35404
CCRIS 3220
FEMA Number 3098
DTXSID7021653
Valeraldehyde, >=97%, FG
LP003958
LP084940
LP110379
BBL027632
UN 2058
ZINC1667603
CHEBI:84069
DSSTox_CID_1653
NSC-35404
CJ-27039
DSSTox_GSID_21653
SC-22704
TRA0020924
NSC 35404
B975S3014W
ANW-16174
AN-22613
BB_NC-2285
BDBM50028837
DSSTox_RID_76265
LMFA06000251
ZINC01667603
MFCD00007026
UNII-B975S3014W
RTX-012524
AI3-16105
J-002454
AKOS000119170
BRN 1616304
FEMA No. 3098
I14-13644
Tox21_300061
110-62-3
F2190-0583
Valeraldehyde [UN2058] [Flammable liquid]
NCGC00253979-01
NCGC00091722-02
NCGC00091722-01
MCULE-4736782822
CAS-110-62-3
EINECS 203-784-4
27154-67-2
Valeraldehyde [UN2058] [Flammable liquid]
MolPort-001-768-920
6418-EP2377841A1
6418-EP2374783A1
61324-EP2308848A1
61324-EP2277874A1
4-01-00-03268 (Beilstein Handbook Reference)
InChI=1/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H
Microorganism:
Yes
IUPAC name
pentanal
SMILES
CCCCC=O
Inchi
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
Formula
C
5
H
1
0
O
PubChem ID
8063
Molweight
86.134
LogP
1.21
Atoms
16
Bonds
15
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
aldehydes
mVOC Specific Details
Volatilization
The Henry's Law constant for pentanal is 1.47X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that pentanal 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 8 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). Pentanal's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Pentanal is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 26 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) Flick EW; Industrial Solvents Handbook 4th ed. p. 511 Noyes Publishing Co. (1991)
Soil Adsorption
The Koc of pentanal is estimated as 25(SRC), using a water solubility of 1.17X10+4 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that pentanal is expected to have very high mobility in soil.
Literature:
(1) Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility. V5 College of Pharmacy, University of Arizona, Tucson, AZ PC Version (1992) (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
Pressure
Reference
26 mm Hg at 20 deg C
Flick, E.W. (ed.). Industrial Solvents Handbook 4 th ed. Noyes Data Corporation., Park Ridge, NJ., 1991., p. 1675
MS-Links
MS-MS Spectrum 154769
MS-MS Spectrum 91391
MS-MS Spectrum 91390
MS-MS Spectrum 154767
MS-MS Spectrum 91389
MS-MS Spectrum 154768
1D-NMR-Links
1D NMR Spectrum 4055
1D NMR Spectrum 3793
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Clostridium Difficile
outbreak 2006 UK
Rees et al 2016
Bacteria
Lactobacillus Rhamnosus CIRM1436
na
Domiati cheese
PogaÄić et al., 2016
Fungi
Fusarium Graminearum 15AcDON
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON 1001ta
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON ZFR 29
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_4
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_8
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_9
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1002t
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 11791
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1509
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 8046
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL38369
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL6394
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 15
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 37
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 51
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV 357
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 119
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 23
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 48
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_8
n/a
Busko et al., 2014
Fungi
Trichoderma Viride
n/a
Hung et al., 2013
Fungi
Tuber Borchii
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Clostridium Difficile
brain heart infusion
GCxGC-TOF-MS
yes
Bacteria
Lactobacillus Rhamnosus CIRM1436
curd-based broth medium
GC/MS
Yes
Fungi
Fusarium Graminearum 15AcDON
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON 1001ta
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON ZFR 29
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_4
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_9
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1002t
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 11791
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1509
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 8046
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL38369
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL6394
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 15
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 37
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 51
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV 357
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 119
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 23
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 48
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Trichoderma Viride
Malt extract agar
Headspace volatiles collected with colomn/TD-GC-MS
Fungi
Tuber Borchii
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)