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124-76-5 molecular structure
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(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

ChemBase ID: 145543
Molecular Formular: C10H18O
Molecular Mass: 154.24932
Monoisotopic Mass: 154.1357652
SMILES and InChIs

SMILES:
C[C@@]12CC[C@@H](C1(C)C)C[C@H]2O
Canonical SMILES:
O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C
InChI:
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1
InChIKey:
DTGKSKDOIYIVQL-MRTMQBJTSA-N

Cite this record

CBID:145543 http://www.chembase.cn/molecule-145543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
IUPAC Traditional name
(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
Synonyms
Isoborneol
异冰片
CAS Number
124-76-5
EC Number
204-712-4
MDL Number
MFCD00074821
PubChem SID
162239748
24895930
24900674
PubChem CID
6321405
FEMA ID
2158
Council of Europe Number
2020
Flavis Number
2.059

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6321405 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.604824  H Acceptors
H Donor LogD (pH = 5.5) 1.9894578 
LogD (pH = 7.4) 1.9894578  Log P 1.9894578 
Molar Refractivity 45.3143 cm3 Polarizability 18.31186 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
212-214 °C (subl.)(lit.) expand Show data source
Flash Point
199.4 °F expand Show data source
93 °C expand Show data source
Organoleptic
vanilla; woody expand Show data source
RTECS
NP7300000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1325 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-38 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228-H315 expand Show data source
GHS Precautionary statements
P210 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1325 4.1/PG 2 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 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
Grade
FG expand Show data source
Kosher expand Show data source
NI expand Show data source
Contains
200 ppm BHT as stabilizer expand Show data source
Empirical Formula (Hill Notation)
C10H18O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W215805 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum
Sigma Aldrich - I13901 external link
Packaging
25, 500 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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