Home > Compound List > Compound details
106-22-9 molecular structure
click picture or here to close

3,7-dimethyloct-6-en-1-ol

ChemBase ID: 90447
Molecular Formular: C10H20O
Molecular Mass: 156.2652
Monoisotopic Mass: 156.15141526
SMILES and InChIs

SMILES:
OCCC(CCC=C(C)C)C
Canonical SMILES:
OCCC(CCC=C(C)C)C
InChI:
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3
InChIKey:
QMVPMAAFGQKVCJ-UHFFFAOYSA-N

Cite this record

CBID:90447 http://www.chembase.cn/molecule-90447.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7-dimethyloct-6-en-1-ol
IUPAC Traditional name
citronellol
citronellol, (+-)-
Synonyms
beta-Citronellol
3,7-dimethyloct-6-en-1-ol
beta-Citronellol
(±)-β-Citronellol
β-Citronellol
Citronellol
(±)-β-Citronellol
3,7-Dimethyl-6-octen-1-ol
DL-CITRONELLOL
(±)-β-香茅醇
3,7-二甲基-6-辛烯-1-醇
β-香茅醇
香茅醇
(±)-β-香茅醇
CAS Number
106-22-9
EC Number
203-375-0
MDL Number
MFCD00002935
Beilstein Number
1721507
Merck Index
142330
PubChem SID
24893050
162077255
24856605
24900995
PubChem CID
8842
FEMA ID
2309
Council of Europe Number
59
Flavis Number
2.011

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.109793  H Acceptors
H Donor LogD (pH = 5.5) 2.7520554 
LogD (pH = 7.4) 2.7520554  Log P 2.7520554 
Molar Refractivity 50.4861 cm3 Polarizability 19.548393 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)
Melting Point
<-20°C expand Show data source
77-83 °C(lit.) expand Show data source
Boiling Point
221-222°C expand Show data source
222 °C(lit.) expand Show data source
222°C expand Show data source
225 °C(lit.) expand Show data source
Flash Point
210.2 °F expand Show data source
98°C(208°F) expand Show data source
99 °C expand Show data source
Density
0.855 g/mL at 25 °C(lit.) expand Show data source
0.857 expand Show data source
0.857 g/mL at 25 °C(lit.) expand Show data source
0.858 expand Show data source
0.86 g/ml expand Show data source
Refractive Index
1.4575 expand Show data source
n20/D 1.456(lit.) expand Show data source
n20/D 1.457 expand Show data source
Vapor Pressure
~0.02 mmHg ( 25 °C) expand Show data source
Vapor Density
5.4 (vs air) expand Show data source
Organoleptic
geranium; rose expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
RH3400000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN3082 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
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Risk Statements
36/38-43-51/53 expand Show data source
Safety Statements
23-24-26-37-61 expand Show data source
24-26-37-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H317-H319 expand Show data source
H315-H319-H317-H303-H313-H401-H411 expand Show data source
GHS Precautionary statements
P261-P280G-P273-P305+P351+P338 expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
~95% expand Show data source
≥95% expand Show data source
≥95.0% (GC) expand Show data source
≥99.0% (GC) expand Show data source
95% expand Show data source
Grade
analytical standard 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
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
(CH3)2C=CHCH2CH2CH(CH3)CH2CH2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02154993 external link
(3,7-Dimethyl-6-octen-1-ol) Purity: 95% 1 ml = approx. 0.86 g
Sigma Aldrich - W230901 external link
Packaging
1 kg in aluminum bottle
1 sample in glass bottle
4, 9 kg in poly drum
Sigma Aldrich - C83201 external link
Packaging
5, 100 g in glass bottle
Sigma Aldrich - 51381 external link
General description
Certan Vial

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle