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110-62-3 molecular structure
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pentanal

ChemBase ID: 1686
Molecular Formular: C5H10O
Molecular Mass: 86.1323
Monoisotopic Mass: 86.07316494
SMILES and InChIs

SMILES:
CCCCC=O
Canonical SMILES:
CCCCC=O
InChI:
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
InChIKey:
HGBOYTHUEUWSSQ-UHFFFAOYSA-N

Cite this record

CBID:1686 http://www.chembase.cn/molecule-1686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentanal
IUPAC Traditional name
pentanal
Synonyms
Pentanal
Valeraldehyde
Pentanal
Valeraldehyde
Pentaldehyde
Pentanal 95%
n-Pentanal
n-VALERALDEHYDE
Pentanaldehyde
Valeric aldehyde
正戊醛
戊醛
CAS Number
110-62-3
EC Number
203-784-4
MDL Number
MFCD00007026
Beilstein Number
1616304
Merck Index
149902
PubChem SID
24846963
46504659
24890007
24901464
160965143
PubChem CID
8063
Chemspider ID
7772
DrugBank ID
DB01919
FEMA ID
3098
Unique Ingredient Identifier
B975S3014W
Wikipedia Title
Pentanal
Council of Europe Number
93
Flavis Number
5.005

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 17.823956  H Acceptors
H Donor LogD (pH = 5.5) 1.2077112 
LogD (pH = 7.4) 1.2077112  Log P 1.2077112 
Molar Refractivity 25.5472 cm3 Polarizability 10.010134 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.41  LOG S -0.76 
Solubility (Water) 1.48e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
11.7 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] expand Show data source
Very slightly soluble in water expand Show data source
Apperance
Clear liquid expand Show data source
Melting Point
-60 °C expand Show data source
-91 °C expand Show data source
-91°C expand Show data source
-92 °C(lit.) expand Show data source
-92°C expand Show data source
-92°C expand Show data source
Boiling Point
102-103 °C(lit.) expand Show data source
102-103°C expand Show data source
102–103 °C expand Show data source
102-103°C expand Show data source
103 °C expand Show data source
103°C expand Show data source
Flash Point
12.2°C expand Show data source
39.2 °F expand Show data source
4 °C expand Show data source
4°C expand Show data source
8°C(46°F) expand Show data source
Auto Ignition Point
222 °C (432 °F) expand Show data source
428 °F expand Show data source
Density
0.8095 at 20 °C expand Show data source
0.81 expand Show data source
0.81 g/mL at 25 °C(lit.) expand Show data source
0.810 expand Show data source
0.810 at 20 °C (water = 1) expand Show data source
0.810 g/ml expand Show data source
Refractive Index
1.394 expand Show data source
1.3950 expand Show data source
n20/D 1.394(lit.) expand Show data source
Vapor Pressure
26 mm Hg at 20 °C, 50 mm Hg at 25 °C expand Show data source
Vapor Density
3.0 (air = 1) expand Show data source
Organoleptic
nutty; fruity; vanilla; woody expand Show data source
Storage Condition
Room Temperature (15-30°C), Store Under Nitrogen expand Show data source
Storage Warning
Air Sensitive expand Show data source
Irritant/Air Sensitive/Highly Flammable expand Show data source
RTECS
YV3600000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2058 expand Show data source
UN2058 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Australian Hazchem
3YE expand Show data source
Risk Statements
11-20-37/38-41 expand Show data source
11-38-41 expand Show data source
R:10-36/37 expand Show data source
R:11-28-36/37 expand Show data source
Safety Statements
16-26-33-39 expand Show data source
16-26-37/39 expand Show data source
S:16-28-29-36/37/39-45 expand Show data source
S:9-16-26-29 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
129 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H315-H318 expand Show data source
H225-H318-H315-H332-H335-H303-H313 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P210-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2058 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥97% expand Show data source
≥97.0% (GC) expand Show data source
97% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3(CH2)3CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02158263 external link
1 ml = approx. 0.81 g
MP Biomedicals - 05201918 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB01919 external link
Item Information
Drug Groups experimental
External Links
Wikipedia
Sigma Aldrich - 110132 external link
Packaging
1 L in glass bottle
250 mL in glass bottle
Sigma Aldrich - W309818 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8, 20 kg in comp drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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