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106-25-2 molecular structure
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3,7-dimethylocta-2,6-dien-1-ol

ChemBase ID: 90531
Molecular Formular: C10H18O
Molecular Mass: 154.24932
Monoisotopic Mass: 154.1357652
SMILES and InChIs

SMILES:
OC/C=C(/CCC=C(C)C)\C
Canonical SMILES:
OC/C=C(/CCC=C(C)C)\C
InChI:
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3
InChIKey:
GLZPCOQZEFWAFX-UHFFFAOYSA-N

Cite this record

CBID:90531 http://www.chembase.cn/molecule-90531.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7-dimethylocta-2,6-dien-1-ol
(2E)-3,7-dimethylocta-2,6-dien-1-ol
IUPAC Traditional name
3,7-dimethyl-2,6-octadien-1-ol
geraniol
Synonyms
Geraniol
Nerol
Nerol
2,6-DIMETHYL-2,6-OCTADIEN-8-OL
cis-3,7-Dimethyl-2,6-octadien-1-ol
NEROL
trans-3,7-Dimethyl-2,6-octadien-1-ol
Geraniol
(E)-3,7-Dimethylocta-2,6-dien-1-ol
(E)-3,7-Dimethyl-2,6-octadien-1-ol
Meranol
橙花醇
顺式-3,7-二甲基-2,6-辛二烯-1-醇
橙花醇
反式-3,7-二甲基-2,6-辛二烯-1-醇
香叶醇
CAS Number
106-25-2
106-24-1
624-15-7
EC Number
203-378-7
203-377-1
MDL Number
MFCD00002917
MFCD00063204
Beilstein Number
1722456
1722455
Merck Index
146475
144403
PubChem SID
24872318
24900976
24886265
24849742
162077328
24900975
PubChem CID
637566
CHEBI ID
17447
CHEMBL
25719
Chemspider ID
13849989
FEMA ID
2507
Unique Ingredient Identifier
L837108USY
Wikipedia Title
Geraniol
Council of Europe Number
60
Flavis Number
2.012

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.330025  H Acceptors
H Donor LogD (pH = 5.5) 2.5023832 
LogD (pH = 7.4) 2.5023832  Log P 2.5023832 
Molar Refractivity 51.1821 cm3 Polarizability 19.314552 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)
Solubility
686 mg/L (20 °C) in water expand Show data source
Melting Point
-15°C expand Show data source
-15°C expand Show data source
Boiling Point
103-105 °C/9 mmHg(lit.) expand Show data source
103-105°C/9mm expand Show data source
114-115°C/12mm expand Show data source
225°C expand Show data source
229- 230°C expand Show data source
229°C expand Show data source
229-230 °C(lit.) expand Show data source
229-230°C expand Show data source
230°C expand Show data source
Flash Point
101°C(213°F) expand Show data source
107 °C expand Show data source
108 °C expand Show data source
110 °C expand Show data source
224.6 °F expand Show data source
226.4 °F expand Show data source
230 °F expand Show data source
76°C expand Show data source
76.6°C expand Show data source
77°C(171°F) expand Show data source
Density
0.87 expand Show data source
0.876 g/mL at 25 °C(lit.) expand Show data source
0.877 expand Show data source
0.879 g/mL at 20 °C(lit.) expand Show data source
0.88 g/ml expand Show data source
0.884 expand Show data source
0.889 g/cm3 expand Show data source
Refractive Index
1.4750 expand Show data source
1.4760 expand Show data source
n20/D 1.474 expand Show data source
n20/D 1.474(lit.) expand Show data source
n20/D 1.478 expand Show data source
Vapor Pressure
~0.2 mmHg ( 20 °C) expand Show data source
0.02 mm Hg (20°C) expand Show data source
Vapor Density
5.31 (vs air) expand Show data source
Organoleptic
apple; apricot; berry; rose; sweet expand Show data source
fruity; rose; sweet expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
RG5830000 expand Show data source
RG5840000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
36/38 expand Show data source
36-41-43 expand Show data source
38-41-43-52/53 expand Show data source
Safety Statements
26 expand Show data source
26-36 expand Show data source
26-36/37 expand Show data source
26-36/37/39-61 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H315-H317-H318 expand Show data source
H315-H319-H303 expand Show data source
H315-H319-H335 expand Show data source
H315-H319-H335-H227-H303 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338-P337+P313 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
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (182.60) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥90% (GC) expand Show data source
≥97% expand Show data source
≥99.0% (GC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
analytical standard, for terpene analysis expand Show data source
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Impurities
<30% β-citronellol expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
(CH3)2C=CHCH2CH2C(CH3)=CHCH2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215653 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02155818 external link
(cis-3,7-Dimethyl-2,6-octadien-1-ol) Purity: 98% 1 ml = approx. 0.88 g
MP Biomedicals - 02157184 external link
Purity: 98%
1 ml = approx. 0.88 g
MP Biomedicals - 05205755 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 163333 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - W250716 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 9 kg in poly drum
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. W250716.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Sigma Aldrich - W250708 external link
Packaging
1 kg in aluminum bottle
1 sample in glass bottle
9, 20 kg in comp drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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