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2371-42-8 molecular structure
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(1R,2R,4R)-1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol

ChemBase ID: 130582
Molecular Formular: C11H20O
Molecular Mass: 168.2759
Monoisotopic Mass: 168.15141526
SMILES and InChIs

SMILES:
C[C@@]12CC[C@@H](C1(C)C)C[C@@]2(C)O
Canonical SMILES:
C[C@]12CC[C@@H](C2(C)C)C[C@@]1(C)O
InChI:
InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m1/s1
InChIKey:
LFYXNXGVLGKVCJ-FBIMIBRVSA-N

Cite this record

CBID:130582 http://www.chembase.cn/molecule-130582.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,4R)-1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol
IUPAC Traditional name
2-methylisoborneol
Synonyms
2-Methylisoborneol solution
(1R-外型)-1,2,7,7-四甲基双环[2.2.1]庚-2-醇
2-甲基异冰片 溶液
CAS Number
2371-42-8
EC Number
200-659-6
MDL Number
MFCD00082463
PubChem SID
162224860
24896888
PubChem CID
11062802

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M3933 external link Add to cart Please log in.
Data Source Data ID
PubChem 11062802 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2700343  LogD (pH = 7.4) 2.2700346 
Log P 2.2700346  Molar Refractivity 49.9525 cm3
Polarizability 20.156242 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)
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
UN Number
1230 expand Show data source
German water hazard class
2 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
Safety Statements
7-16-36/37-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H301 + H311 + H331-H370 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 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 1230 3/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% (GC) expand Show data source
Concentration
~10 mg/mL in methanol expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M3933 external link
Other Notes
真菌代谢物,会在公共给水中产生土腥味。
包装
1 mL in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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