1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-
Basic information
- CAS
157380-36-4- Standard SMILES
CC1=CCC2C(=O)OC(=O)C2C1- InChIKey
OEMSKMUAMXLNKL-UHFFFAOYSA-N- Molecular formula
- C9H10O3
- Average molar mass
- 166.17 g/mol
- Monoisotopic mass
- 166.06299418
Names & identifiers
- Preferred name
- 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-
- IUPAC
- 5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
- English name
- 1,2,3,6-Tetrahydro-4-methylphthalic anhydride
- Molecular formula
- C9H10O3
- Molecular weight
- 166.17
Names & synonyms
1,2,3,6-Tetrahydro-4-methylphthalic anhydride4-Methyl-1,2,3,6-tetrahydrophthalic anhydride1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-EINECS 222-323-84-Methyl-.DELTA.4-tetrahydrophthalic anhydrideNSC 526694-Methyl-delta-4-tetrahydrophthalic anhydrideEC 222-323-84-Cyclohexene-1,2-dicarboxylic anhydride, 4-methyl-RefChem:4150344-Methyl-DELTA4-tetrahydrophthalic Anhydride222-323-8
Show more names
4-Methyltetrahydrocis-Methyltetrahydrophthalic anhydridecis-4-Methyltetrahydrophthalic anhydridecis-Isomethyltetrahydrophthalic anhydride-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione4-METHYL-2,3,6,7-TETRAHYDROPHTHALIC ANHYDRIDE1,2,3,6-Tetrahydro-5-methylphthalic anhydride4-METHYLTETRAHYDROPHTHALIC ANHYDRIDE (4-MTHPA)CIS-4-METHYL-1,2,3,6-TETRAHYDROPHTHALIC ANHYDRIDE
3425-89-65-methyl-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione4-Methyl-4-cyclohexene-1,2-dicarboxylic anhydrideIsomethyltetrahydrophthalic anhydride5-Methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dioneMFCD000231065-methyl-4,7,3a,7a-tetrahydroisobenzofuran-1,3-dioneSCHEMBL354462
Database identifiers
- CAS
157380-36-4、3425-89-6- PubChem CID
- 98496
- DTXSID
DTXSID6058714- EC Number
- 150-630-6、222-323-8
- Nikkaji
- J169.054J
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 277
Physicochemical properties
- Melting point
- 59 · 59-60°C
- Boiling point
- 295 °C · 295°C
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- vapor pressure
- 0.135 Pa · 0.135Pa at 25℃
- Flash point
- 100 °C · >100°C
- storage temp.
- 2 · 2-8°C
- Water Solubility
- 13.2 g/L · 13.2g/L at 20℃
- InChI
- InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2,6-7H,3-4H2,1H3
- InChIKey
- OEMSKMUAMXLNKL-UHFFFAOYSA-N
- SMILES
- C1(=O)C2C(CC(C)=CC2)C(=O)O1
- LogP
- 1.79 at · 1.79 at 40℃
- CAS DataBase Reference
- 3425 · 3425-89-6(CAS DataBase Reference)
- FDA UNII
- 607 T6OAB9U · 607T6OAB9U
- EPA Substance Registry System
- 1 · 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl- (3425-89-6)
- Symbol(GHS)
- 5 · GHS05,GHS08
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P233, P260, P261, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P354+P338, P317, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Danger
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P233, P260, P261, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P354+P338, P317, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Chemical: 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-
Hazard Traits - Respiratory Toxicity
REACH registered substance: 1,2,3,6-tetrahydro-4-methylphthalic anhydride (EC: 222-323-8)
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - Tetrahydrophthalic anhydrides and analogues: Human health tier II assessment
Hazard Classes and Categories
Skin Sens. 1 (100%)
Eye damage - category 1
Eye Dam. 1
Safety data
- tsca
- TSCA listed
- ridadr
- 3335
- hs_code
- 2932990090
- risk_code
- 41-42/43
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-: INACTIVE
Upstream & downstream products
Downstream products
Related reactions
14 records
Compound notes
Loading…