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616-25-1 molecular structure
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pent-1-en-3-ol

ChemBase ID: 110979
Molecular Formular: C5H10O
Molecular Mass: 86.1323
Monoisotopic Mass: 86.07316494
SMILES and InChIs

SMILES:
CCC(O)C=C
Canonical SMILES:
CCC(C=C)O
InChI:
InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3
InChIKey:
VHVMXWZXFBOANQ-UHFFFAOYSA-N

Cite this record

CBID:110979 http://www.chembase.cn/molecule-110979.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pent-1-en-3-ol
IUPAC Traditional name
1-penten-3-ol
Synonyms
Ethyl vinyl carbinol
1-Penten-3-ol
pent-1-en-3-ol
1-PENTEN-3-OL
乙基乙烯基甲醇
1-戊烯-3-醇
CAS Number
616-25-1
EC Number
210-472-1
MDL Number
MFCD00004573
Beilstein Number
1719833
1719834
PubChem SID
162096054
24901796
24887102
24898956
PubChem CID
12020
FEMA ID
3584
Council of Europe Number
4025
Flavis Number
2.099

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.45599  H Acceptors
H Donor LogD (pH = 5.5) 1.1517701 
LogD (pH = 7.4) 1.1517701  Log P 1.1517701 
Molar Refractivity 26.3668 cm3 Polarizability 10.3193655 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
114°C expand Show data source
114-115 °C(lit.) expand Show data source
114-115°C expand Show data source
Flash Point
25°C(77°F) expand Show data source
28 °C expand Show data source
82.4 °F expand Show data source
Density
0.838 expand Show data source
0.839 g/ml expand Show data source
0.839 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4250 expand Show data source
n20/D 1.424(lit.) expand Show data source
n20/D 1.425 expand Show data source
Hydrophobicity(logP)
0.848 expand Show data source
Organoleptic
butter; horseradish; green expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1987 expand Show data source
UN1987 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
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10 expand Show data source
R:10 expand Show data source
Safety Statements
23-24/25 expand Show data source
7-33-60 expand Show data source
S:9-16-29 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A 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 1987 3/PG 3 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥98.0% (GC) expand Show data source
95% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
FG expand Show data source
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
Linear Formula
CH3CH2CH(OH)CH=CH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217299 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - P8602 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - W358401 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 200 g in glass bottle
4 kg in steel drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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