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19902-08-0 molecular structure
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(1R,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

ChemBase ID: 158176
Molecular Formular: C10H16
Molecular Mass: 136.23404
Monoisotopic Mass: 136.12520051
SMILES and InChIs

SMILES:
CC1([C@@H]2CCC(=C)[C@H]1C2)C
Canonical SMILES:
C=C1CC[C@@H]2C[C@H]1C2(C)C
InChI:
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1
InChIKey:
WTARULDDTDQWMU-RKDXNWHRSA-N

Cite this record

CBID:158176 http://www.chembase.cn/molecule-158176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
IUPAC Traditional name
(+)-β-pinene
Synonyms
(1R,5R)-2(10)-Pinene
(1R,5R)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane
(+)-β-Pinene
(1R,5R)-2(10)-蒎烯
(1R,5R)-6,6-二甲基-2-亚甲基双环[3.1.1]庚烷
(+)-β-蒎烯
CAS Number
19902-08-0
MDL Number
MFCD00151105
Beilstein Number
3587586
PubChem SID
24887564
162252312
PubChem CID
10290825

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
80607 external link Add to cart Please log in.
Data Source Data ID
PubChem 10290825 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.859595  LogD (pH = 7.4) 2.859595 
Log P 2.859595  Molar Refractivity 43.6498 cm3
Polarizability 17.495043 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
164-165 °C(lit.) expand Show data source
Flash Point
36 °C expand Show data source
96.8 °F expand Show data source
Density
0.872 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.478 expand Show data source
n20/D 1.478(lit.) expand Show data source
Optical Rotation
[α]20/D +22±1°, neat expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
2319 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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 2319 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.5% (sum of enantiomers, GC) expand Show data source
Grade
analytical standard, for terpene analysis expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C10H16 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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