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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

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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

InChIKey: QHAPONCMFJQXEN-MROZADKFSA-N

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Structural Skeleton Full Structure

Presence in Lists

Record Information

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID10448691 (accessed July 16, 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

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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.

ToxCast: Summary
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Mass	Relative Abundance

(1R,4R,5S)-4-Hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
73611-02-6 | DTXSID10448691

Intrinsic Properties

Structural Identifiers

Presence in Lists

Record Information

Quality Control Notes

Found 3 synonyms

National Health and Nutrition Examination Survey (NHANES) Inferences

Exposure Predictions

Chemical Activity Summary

Predictions

Assay

Assay Details

PubChem Biological Activities

PubChem Articles

PubChem Patents

Searched with a similarity threshold of 0.8

Executive Summary

Chemistry Dashboard

(1R,4R,5S)-4-Hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one 73611-02-6 | DTXSID10448691

Intrinsic Properties

Structural Identifiers

Linked Substances

Presence in Lists

Record Information

Quality Control Notes

Found 3 synonyms

National Health and Nutrition Examination Survey (NHANES) Inferences

Exposure Predictions

Chemical Activity Summary

Predictions

Assay

Assay Details

PubChem Biological Activities

PubChem Articles

PubChem Patents

Searched with a similarity threshold of 0.8

Executive Summary

(1R,4R,5S)-4-Hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
73611-02-6 | DTXSID10448691