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(1R,4R,5S)-4-Hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
73611-02-6 | DTXSID10448691
Searched by Approved Name: Found 1 result for 'SCHEMBL9862937'.

Intrinsic Properties
Molecular Formula: C7H10O3
Average Mass: 142.154 g/mol
Monoisotopic Mass: 142.062994 g/mol
Structural Identifiers
IUPAC Name: (1R,4R,5S)-4-Hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILES: CC1(C)[C@@H]2[C@H]1C(=O)O[C@H]2O
InChI String: InChI=1S/C7H10O3/c1-7(2)3-4(7)6(9)10-5(3)8/h3-5,8H,1-2H3/t3-,4+,5-/m1/s1
Presence in Lists

Record Information
Citation
U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID10448691 (accessed April 26, 2018), (1R,4R,5S)-4-Hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
Data Quality
Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers
Level 2:Expert curated, unique chemical identifiers using multiple sources
Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem
Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem
Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source
Quality Control Notes
No Quality Control Notes.
Property |
Average |
Median |
Range |
Unit |
|||
---|---|---|---|---|---|---|---|
Experimental |
Predicted |
Experimental |
Predicted |
Experimental |
Predicted |
||
LogP: Octanol-Water |
- |
-0.455 (4) |
- |
-0.450 |
- |
-1.25 to 3.24e-01 |
- |
Water Solubility |
- |
5.35e-01 (3) |
- |
1.44e-01 |
- |
1.18e-01 to 1.34 |
mol/L |
Density |
- |
1.19 (2) |
- |
1.19 |
- |
1.09 to 1.29 |
g/cm^3 |
Flash Point |
- |
116 (2) |
- |
116 |
- |
95.4 to 136 |
°C |
Melting Point |
- |
130 (3) |
- |
128 |
- |
88.5 to 173 |
°C |
Boiling Point |
- |
258 (4) |
- |
250 |
- |
239 to 293 |
°C |
Surface Tension |
- |
43.7 (1) |
- | - | - | - |
dyn/cm |
Vapor Pressure |
- |
7.90e-02 (4) |
- |
5.25e-02 |
- |
1.20e-05 to 2.11e-01 |
mmHg |
Viscosity |
- |
1.56 (1) |
- | - | - | - |
cP |
LogKoa: Octanol-Air |
- |
6.75 (1) |
- | - | - | - | - |
Henry's Law |
- |
2.31e-09 (1) |
- | - | - | - |
atm-m3/mole |
Index of Refraction |
- |
1.52 (1) |
- | - | - | - | - |
Molar Refractivity |
- |
33.8 (1) |
- | - | - | - |
cm^3 |
Molar Volume |
- |
110 (1) |
- | - | - | - |
cm^3 |
Polarizability |
- |
13.4 (1) |
- | - | - | - |
Å^3 |
LogP: Octanol-Water |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
-0.455 (4) |
-0.450 |
-1.25 to 3.24e-01 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
NICEATM |
-0.399 |
Not Available |
Available |
|
ACD/Labs Consensus |
-0.501 |
Not Available |
Not Available |
|
ACD/Labs |
-1.25 |
Not Available |
Not Available |
|
OPERA |
3.24e-01 |
OPERA Model Report |
Available |
Water Solubility |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
5.35e-01 (3) |
1.44e-01 |
1.18e-01 to 1.34 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
NICEATM |
1.18e-01 mol/L |
Not Available |
Available |
|
TEST |
1.44e-01 mol/L |
TEST Report |
Not Available |
|
OPERA |
1.34 mol/L |
OPERA Model Report |
Available |
Density |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
1.19 (2) |
1.19 |
1.09 to 1.29 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
1.29 g/cm^3 |
Not Available |
Not Available |
|
TEST |
1.09 g/cm^3 |
TEST Report |
Not Available |
Flash Point |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
116 (2) |
116 |
95.4 to 136 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
136 °C |
Not Available |
Not Available |
|
TEST |
95.4 °C |
TEST Report |
Not Available |
Melting Point |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
130 (3) |
128 |
88.5 to 173 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
NICEATM |
173 °C |
Not Available |
Available |
|
TEST |
88.5 °C |
TEST Report |
Not Available |
|
OPERA |
128 °C |
OPERA Model Report |
Available |
Boiling Point |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
258 (4) |
250 |
239 to 293 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
NICEATM |
245 °C |
Not Available |
Available |
|
ACD/Labs |
293 °C |
Not Available |
Not Available |
|
TEST |
239 °C |
TEST Report |
Not Available |
|
OPERA |
255 °C |
OPERA Model Report |
Available |
Surface Tension |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
43.7 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
43.7 dyn/cm |
Not Available |
Not Available |
Vapor Pressure |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
7.90e-02 (4) |
5.25e-02 |
1.20e-05 to 2.11e-01 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
NICEATM |
1.20e-05 mmHg |
Not Available |
Available |
|
ACD/Labs |
1.93e-04 mmHg |
Not Available |
Not Available |
|
TEST |
1.05e-01 mmHg |
TEST Report |
Not Available |
|
OPERA |
2.11e-01 mmHg |
OPERA Model Report |
Available |
Viscosity |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
1.56 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
TEST |
1.56 cP |
TEST Report |
Not Available |
LogKoa: Octanol-Air |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
6.75 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
6.75 |
OPERA Model Report |
Available |
Henry's Law |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
2.31e-09 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
2.31e-09 atm-m3/mole |
OPERA Model Report |
Available |
Index of Refraction |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
1.52 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
1.52 |
Not Available |
Not Available |
Molar Refractivity |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
33.8 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
33.8 cm^3 |
Not Available |
Not Available |
Molar Volume |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
110 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
110 cm^3 |
Not Available |
Not Available |
Polarizability |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
13.4 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
ACD/Labs |
13.4 Å^3 |
Not Available |
Not Available |
Property |
Average |
Median |
Range |
Unit |
|||
---|---|---|---|---|---|---|---|
Experimental |
Predicted |
Experimental |
Predicted |
Experimental |
Predicted |
||
Soil Adsorp. Coeff. |
- |
33.7 (1) |
- | - | - | - |
L/kg |
Atmos. Hydroxylation Rate |
- |
1.33e-11 (1) |
- | - | - | - |
cm3/molecule*sec |
Biodeg. Half-Life |
- |
3.56 (1) |
- | - | - | - |
days |
Fish Biotrans. Half-Life (Km) |
- |
1.28e-01 (1) |
- | - | - | - |
days |
Bioconcentration Factor |
- |
9.62 (2) |
- |
9.62 |
- |
2.68 to 16.6 |
- |
Soil Adsorp. Coeff. |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
33.7 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
33.7 L/kg |
OPERA Model Report |
Available |
Atmos. Hydroxylation Rate |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
1.33e-11 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
1.33e-11 cm3/molecule*sec |
OPERA Model Report |
Available |
Biodeg. Half-Life |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
3.56 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
3.56 days |
OPERA Model Report |
Available |
Fish Biotrans. Half-Life (Km) |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
1.28e-01 (1) |
- |
- |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
OPERA |
1.28e-01 days |
OPERA Model Report |
Available |
Bioconcentration Factor |
|||
---|---|---|---|
Average |
Median |
Range |
|
Experimental | - | - | - |
Predicted |
9.62 (2) |
9.62 |
2.68 to 16.6 |
Predicted | ||||
---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
NICEATM |
16.6 |
Not Available |
Available |
|
OPERA |
2.68 |
OPERA Model Report |
Available |

Found 3 synonyms
- Legend:
- Valid Synonyms
- Good Synonyms
- Other Synonyms
(1R,4R,5S)-4-Hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one |
3-Oxabicyclo[3.1.0]hexan-2-one, 4-hydroxy-6,6-dimethyl-, (1R,4R,5S)- |
73611-02-6 Active CAS-RN |




National Health and Nutrition Examination Survey (NHANES) Inferences
There is no exposure monitoring data available.
Exposure Predictions
There is no exposure data available.

PubChem Articles
PubChem Patents

Searched with a similarity threshold of 0.8
Executive Summary
