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4984-01-4 molecular structure
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3,7-dimethyloct-1-ene

ChemBase ID: 112873
Molecular Formular: C10H20
Molecular Mass: 140.2658
Monoisotopic Mass: 140.15650064
SMILES and InChIs

SMILES:
CC(C)CCCC(C)C=C
Canonical SMILES:
C=CC(CCCC(C)C)C
InChI:
InChI=1S/C10H20/c1-5-10(4)8-6-7-9(2)3/h5,9-10H,1,6-8H2,2-4H3
InChIKey:
KSXTZYRIJKDCEA-UHFFFAOYSA-N

Cite this record

CBID:112873 http://www.chembase.cn/molecule-112873.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7-dimethyloct-1-ene
IUPAC Traditional name
1-octene, 3,7-dimethyl-
Synonyms
3,7-DIMETHYL-1-OCTENE
3,7-Dimethyl-1-octene
3,7-二甲基-1-辛烯
CAS Number
4984-01-4
EC Number
225-635-2
MDL Number
MFCD00042868
Beilstein Number
1719870
PubChem SID
24865672
162097654
PubChem CID
21085

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21085 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2903256  LogD (pH = 7.4) 4.2903256 
Log P 4.2903256  Molar Refractivity 47.7515 cm3
Polarizability 18.989107 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
154-156 °C(lit.) expand Show data source
Flash Point
125.6 °F expand Show data source
52 °C expand Show data source
Density
0.733 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.417 expand Show data source
UN Number
3295 expand Show data source
MSDS Link
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
Risk Statements
10 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
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 3295 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)2CHCH2CH2CH2CH(CH3)CH=CH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05226353 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 40980 external link
Packaging
1 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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