Ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
10f83f95-18e2-4b80-9b1d-e0c2047b86f5
Identity
- Substance
- fo-e37de77114d56c4a Neutral molecule
- Source
- EF 3.1
- Unit
- kg
- Context
- Environmental → Air → Indoor
- CAS
- 204254-84-2
- EC
- 606-548-2
Context
- Dimension
- Environmental
- Indoor
- Unknown
- Media
- Air
Alternative labels
5- 1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-, ethyl ester, (3aR,7R,7aR)-
- 1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-, ethyl ester, [3aR-(3aα,7α,7aα)]-
- Ethyl (3aR,7R,7aR)-3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-1,3-benzodioxole-5-carboxylate
- Ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydrobenzo[d][1,3]dioxole-5-carboxylate
- Ethyl 3,4-O-isopropylidene-5-O-methanesulfonylshikimate
Source lists
1| List | Version | Source flow | Name there | Why this flow |
|---|---|---|---|---|
| EF | 3.1 | 10f83f95-18e2-4b80-9b1d-e0c2047b86f5 | ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate | The consensus list is built from this one, so this row is the flow itself rather than something matched to it. |
Concept associations
1| Source list | Source flow | Name there | Compartment there | Match | Conversion |
|---|---|---|---|---|---|
| EF 3.1 | 10f83f95-18e2-4b80-9b1d-e0c2047b86f5 | ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate | Emissions/Emissions to air/Emissions to air, indoor | exactMatch | — |
Characterisation factors
4- consensus-flow-list 2
- European Commission — JRC 2
Every implementation that says anything about this flow. Published as is what this list did with the row: where more than one implementation states a number and they agree it publishes it as agreed; where only one speaks, as sole; where they disagree it publishes nothing and asks.
| Method | Implementation | Category | Place | Factor | Published as |
|---|---|---|---|---|---|
| EF 3.1 | European Commission — JRC | Ecotoxicity, freshwater | — | 53.229 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater | — | 53.229 | sole |
| EF 3.1 | European Commission — JRC | Ecotoxicity, freshwater_organics | — | 53.229 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater_organics | — | 53.229 | sole |
History
The change log and the PROV-O trail (2 consensus changes)
These are the heaviest sections of this page and the least often read, so the page does not pay for them until you ask.
Full record
Flow JSON
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