Results for:
PubChem ID: 8063

Pentanal

Mass-Spectra

Compound Details

Synonymous names
Valeraldehyde
PENTANAL
110-62-3
n-Pentanal
n-Valeraldehyde
Valeric aldehyde
Valeral
Valeryl aldehyde
Amylaldehyde
Amyl aldehyde
Butyl formal
Valeric acid aldehyde
Valerylaldehyde
n-Valeric aldehyde
Valerianic aldehyde
Pentyl aldehyde
1-pentanal
FEMA No. 3098
FEMA Number 3098
n-Valeraldehyde (natural)
NSC 35404
CCRIS 3220
HSDB 851
pentan-1-al
EINECS 203-784-4
BRN 1616304
DTXSID7021653
UNII-B975S3014W
CHEBI:84069
AI3-16105
n-C4H9CHO
MFCD00007026
NSC-35404
B975S3014W
CHEMBL18602
DTXCID001653
EC 203-784-4
4-01-00-03268 (Beilstein Handbook Reference)
Pentanaldehyde
pentylaldehyde
?Valeraldehyde
pentan-1-one
Aldehydes, C5
n-BuCHO
Valeraldehyde, 97%
N-BUTYL FORMAL
N-Valeraldehyde, 8CI
Valeraldehyde(Pentanal)
pentanal (valeraldehyde)
PENTANAL [HSDB]
Valeraldehyde [UN2058] [Flammable liquid]
VALERALDEHYDE [FCC]
WLN: VH4
N-VALERALDEHYDE [MI]
Valeraldehyde, glass-distilled
Valeraldehyde, >=97%, FG
N-VALERALDEHYDE [FHFI]
FEMA 3098
Valeraldehyde, analytical standard
NSC35404
STR03921
Tox21_300061
BBL027632
BDBM50028837
LMFA06000251
STL194259
AKOS000119170
DB01919
MCULE-4736782822
UN 2058
NCGC00091722-01
NCGC00091722-02
NCGC00253979-01
CAS-110-62-3
PNO
NS00006977
V0001
EN300-19158
Valeraldehyde [UN2058] [Flammable liquid]
Q420652
J-002454
F2190-0583
Z104472992
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
Molweight86.13
LogP1.1
Atoms6
Bonds3
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaldehydes
CHEBI-ID84069
Supernatural-IDSN0124641

mVOC Specific Details

Boiling Point
DegreeReference
103 °C peer reviewed
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
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
ProkaryotaStreptococcus PneumoniaeNANAMellors et al. 2018
ProkaryotaSerratia Fonticolastimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
EukaryotaTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTrichoderma Viriden/aNAHung et al. 2013
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
ProkaryotaLactobacillus RhamnosusnaDomiati cheesePogačić et al. 2016
EukaryotaLentinula EdodesGeng et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaStreptococcus PneumoniaeModified Lacks MediaSPME/GCxGC-MSno
ProkaryotaSerratia FonticolaMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
EukaryotaTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSno
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
ProkaryotaLactobacillus Rhamnosuscurd-based broth mediumGC/MSyes
EukaryotaLentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno