Basic information
- CAS
700-82-3- Standard SMILES
O=C1CCC2=C(CCCC2)O1- InChIKey
ODFRBYOJLDRSKF-UHFFFAOYSA-N- Molecular formula
- C9H12O2
- Average molar mass
- 152.19 g/mol
- Monoisotopic mass
- 152.08372962
Names & identifiers
- Preferred name
- 3,4,5,6,7,8-Hexahydrocoumarin
- IUPAC
- 3,4,5,6,7,8-hexahydrochromen-2-one
- English name
- 3,4,5,6,7,8-hexahydro-2H-1-benzopyran-2-one
- Molecular formula
- C9H12O2
- Molecular weight
- 152.19
Names & synonyms
Hexahydrocoumarin3,4,5,6,7,8-Hexahydro-2H-1-benzopyran-2-one2H-1-Benzopyran-2-one, 3,4,5,6,7,8-hexahydro-3,4,5,6,7,8-Hexahydrocoumarin23DDW3J2FUEINECS 211-851-4Coumarin, 3,4,5,6,7,8-hexahydro-AI3-28144DTXSID80220269.DELTA.-1,6-2-OXABICYCLO(4.4.0)DECEN-3-ONE2H-1-BENZOPYRAN-2-ONE, 3,4,5,6,7,8-HEXAHYDRO1-CYCLOHEXENE-1-PROPANOIC ACID, 2-HYDROXY-, .DELTA.-LACTONE
Show more names
3,4,5,6,7,8-Hexahydrocoumarin 100 μg/mL in Acetonitrile
RefChem:485659DTXCID30142760DELTA-1,6-2-OXABICYCLO(4.4.0)DECEN-3-ONE1-CYCLOHEXENE-1-PROPANOIC ACID, 2-HYDROXY-, DELTA-LACTONE700-82-33,4,5,6,7,8-hexahydro-2H-chromen-2-one3,4,5,6,7,8-hexahydrochromen-2-oneUNII-23DDW3J2FU
Database identifiers
- CAS
700-82-3- PubChem CID
- 69694
- DTXSID
DTXSID80220269- UNII
- 23DDW3J2FU
- EC Number
- 211-851-4
- Nikkaji
- J38.334A
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 216
Experimental & physicochemical properties
FragrancesFragrance substance (Hexahydrocoumarin) -> IFRA amendment 40
Physicochemical properties
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Colourless
- Odor
- 100 % · at 100.00 %. coconut tonka
- Odor Type
- coconut
- Stability
- Hygroscopic
- LogP
- 1.89 · 1.890 (est)
- FDA UNII
- 23 DDW3J2FU · 23DDW3J2FU
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
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
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 234 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2H-1-Benzopyran-2-one, 3,4,5,6,7,8-hexahydro-
2H-1-Benzopyran-2-one, 3,4,5,6,7,8-hexahydro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Sens. 1B (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
IFRA Fragrance Standards
Hexahydrocoumarin
2H-1-Benzopyran-2-one, 3,4,5,6,7,8-hexahydro-; Coumarin, hexahydro-; Coumarin, 3,4,5,6,7,8-hexahydro-; 1-Cyclohexene-1-propanoic acid, 2-hydroxy-, d-lactone; 3,4,5,6,7,8-Hexahydro-2H-1-benzopyran-2-one
IFRA_STD_148.pdf
40
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Prohibition: This material should not be used as a fragrance ingredient
Applications
UsesHexahydrocoumarin,is the derivative of Coumarin (C755380). It was formerly used as a fragrance ingredient.
Suppliers11 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
BOC Sciences[email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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