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4549-74-0 molecular structure
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3-methylpenta-1,3-diene

ChemBase ID: 149670
Molecular Formular: C6H10
Molecular Mass: 82.1436
Monoisotopic Mass: 82.07825032
SMILES and InChIs

SMILES:
C/C=C(\C)/C=C
Canonical SMILES:
C/C=C(/C=C)\C
InChI:
InChI=1S/C6H10/c1-4-6(3)5-2/h4-5H,1H2,2-3H3
InChIKey:
BOGRNZQRTNVZCZ-UHFFFAOYSA-N

Cite this record

CBID:149670 http://www.chembase.cn/molecule-149670.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylpenta-1,3-diene
IUPAC Traditional name
3-methyl-1,3-pentadiene
Synonyms
3-Methyl-1,3-pentadiene, mixture of cis and trans
3-甲基-1,3-戊二烯(顺反异构体混合物)
CAS Number
4549-74-0
MDL Number
MFCD00009277
PubChem SID
162243833
24856304
PubChem CID
638069

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
268976 external link Add to cart Please log in.
Data Source Data ID
PubChem 638069 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.264021  LogD (pH = 7.4) 2.264021 
Log P 2.264021  Molar Refractivity 30.2499 cm3
Polarizability 11.380313 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
75-77 °C(lit.) expand Show data source
Flash Point
-20.2 °F expand Show data source
-29 °C expand Show data source
Density
0.73 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.451(lit.) expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2461 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
16-26-36/37/39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-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 2461 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3CH=C(CH3)CH=CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 268976 external link
Packaging
5, 25 g in ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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