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16423-19-1 molecular structure
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4,8a-dimethyl-decahydronaphthalen-4a-ol

ChemBase ID: 130551
Molecular Formular: C12H22O
Molecular Mass: 182.30248
Monoisotopic Mass: 182.16706532
SMILES and InChIs

SMILES:
CC1CCCC2(C1(CCCC2)O)C
Canonical SMILES:
CC1CCCC2(C1(O)CCCC2)C
InChI:
InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3
InChIKey:
JLPUXFOGCDVKGO-UHFFFAOYSA-N

Cite this record

CBID:130551 http://www.chembase.cn/molecule-130551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,8a-dimethyl-decahydronaphthalen-4a-ol
IUPAC Traditional name
geosmin
Synonyms
(±)-Geosmin
2β,6α-Dimethylbicyclo[4.4.0]decan-1β-ol
2β,6α-二甲基二环[4.4.0]癸烷-1β-醇
(±)-土臭味素
CAS Number
16423-19-1
EC Number
200-659-6
MDL Number
MFCD00055578
PubChem SID
24895238
24724647
162224829
PubChem CID
1213

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1213 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1725807  LogD (pH = 7.4) 3.1725817 
Log P 3.1725817  Molar Refractivity 54.5778 cm3
Polarizability 22.001043 Å3 Polar Surface Area 20.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
colorless expand Show data source
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1230 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
36 expand Show data source
Safety Statements
26 expand Show data source
7-16-36/37-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
H319 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
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 1230 3/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥97% expand Show data source
≥97% (GC) expand Show data source
Empirical Formula (Hill Notation)
C12H22O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G5908 external link
Other Notes
(-)-对映体是甜菜香味的主成分。
包装
1 mL in glass bottle
Quality
甲醇中约 2mg/ml

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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