Basic information
- CAS
4430-31-3- Standard SMILES
O=C1CCC2CCCCC2O1- InChIKey
MSFLYJIWLHSQLG-UHFFFAOYSA-N- Molecular formula
- C9H14O2
- Average molar mass
- 154.21 g/mol
- Monoisotopic mass
- 154.09937969
Overview
Octahydro-2H-1-benzopyran-2-one is a benzopyran.
Names & identifiers
- Preferred name
- Octahydrocoumarin
- IUPAC
- 3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
- English name
- Octahydrocoumarin
- Molecular formula
- C9H14O2
- Molecular weight
- 154.21
Names & synonyms
Octahydrocoumarin4430-31-3Octahydro-2H-1-benzopyran-2-oneBicyclononalactoneCyclohexyllactoneCyclohexyl lactone2H-1-Benzopyran-2-one, octahydro-Octahydro-1-benzopyran-2-oneFEMA No. 3791COUMARIN, OCTAHYDRO-EINECS 224-623-4AI3-28142
Show more names
Octahydrochromen-2-oneFEMA 3791octahydro-coumarioctahydro-2H-chroMen-2-oneOctahydrocouMarin USP/EP/BPoctahydro-2h-1-benzopyran-2-on
H6VNF31DVWDTXSID7052105RefChem:855864OCTAHYDROCOUMARIN [FHFI]DTXCID9030672CYCLOHEXANEPROPANOIC ACID, 2-HYDROXY-, GAMMA-LACTONECYCLOHEXANEPROPIONIC ACID, 2-HYDROXY-, GAMMA-LACTONECYCLOHEXANEPROPANOIC ACID, 2-HYDROXY-, .GAMMA.-LACTONE
Database identifiers
- CAS
4430-31-3- PubChem CID
- 20487
- DTXSID
DTXSID7052105- ChEBI
CHEBI:180439- EC Number
Properties
Computed structural properties
- XLogP
- 1.9
- 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
- 165
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Octahydrocoumarin) -> IFRA transparency List
LogP2.520
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.089-1.096
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
soluble (in ethanol)
Boiling Point
144.00 to 146.00 °C. @ 16.00 mm Hg
293-298 °C
Refractive Index1.489-1.493
Physical Description
CBI; Liquid
Colourless liquid; slight spicy note
Physicochemical properties
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
This chemical does not meet GHS hazard criteria for 14.7% (243 of 1651) of reports.
Warning
H319 (78%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 1651 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2H-1-Benzopyran-2-one, octahydro-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2H-1-Benzopyran-2-one, octahydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2H-1-Benzopyran-2-one, octahydro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Octahydro-2H-1-benzopyran-2-one (EC: 224-623-4)
2H-1-Benzopyran-2-one, octahydro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesEye Irrit. 2 (78%)
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- GN8261500
- Toxicity
- LD50 orl-rat: 3900 mg/kg FCTOD7 20(Suppl),781,82
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
U.S. Production2023: 100,000 - <250,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 10 consumer products that contain Octahydrocoumarin in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
2H-1-Benzopyran-2-one, octahydro-: ACTIVE
Suppliers58 total
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd
Related reactions
1 records
Compound notes
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