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 namepentanal
SMILESCCCCC=O
InchiInChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
FormulaC5H10O
PubChem ID8063
Molweight86.134
LogP1.21
Atoms16
Bonds15
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaldehydes

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
PressureReference
26 mm Hg at 20 deg CFlick, E.W. (ed.). Industrial Solvents Handbook 4 th ed. Noyes Data Corporation., Park Ridge, NJ., 1991., p. 1675
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaLactobacillus Rhamnosus CIRM1436naDomiati cheesePogačić et al., 2016
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
FungiTrichoderma Viriden/aHung et al., 2013
FungiTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaLactobacillus Rhamnosus CIRM1436curd-based broth mediumGC/MSYes
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
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MS
FungiTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)