Basic information
- CAS
471-01-2- Standard SMILES
CC1=CC(C)(C)CC(=O)C1- InChIKey
LKOKKQDYMZUSCG-UHFFFAOYSA-N- Molecular formula
- C9H14O
- Average molar mass
- 138.21 g/mol
- Monoisotopic mass
- 138.10446507
Overview
3,5,5-Trimethyl-3-cyclohexen-1-one is a member of cyclohexenones.
Names & identifiers
- Preferred name
- Beta-Isophorone
- IUPAC
- 3,5,5-trimethylcyclohex-3-en-1-one
- English name
- 3,5,5-trimethylcyclohex-3-en-1-one
- Molecular formula
- C9H14O
- Molecular weight
- 138.21
Names & synonyms
beta-Isophorone3,5,5-Trimethylcyclohex-3-en-1-one3,5,5-TRIMETHYL-3-CYCLOHEXEN-1-ONE3-Cyclohexen-1-one, 3,5,5-trimethyl-.beta.-Isophoroneb-Isophoroneb-Phorone.beta-IsophoroneEINECS 207-434-1UNII-R817UQW62VR817UQW62VAI3-33979
Show more names
β-IsophoroneCrocusatin E3,5,5-Trimethylcyclohexen-3-one2,6,6-Trimethylcyclohexene-4-one3,5,5-TRIMETHYL-3-CYCLOHEXENE-1-ONE
DTXSID90197034EC 207-434-13,5,5-Trimethylcyclohex-3-enoneRefChem:119412DTXCID00119525LKOKKQDYMZUSCG-UHFFFAOYSA-Nbeta-Phorone471-01-2
Database identifiers
- CAS
471-01-2- PubChem CID
- 10108
- DTXSID
DTXSID90197034- ChEBI
CHEBI:193728- UNII
- R817UQW62V
- EC Number
- 207-434-1
- Nikkaji
- J122.047K
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 187
Physicochemical properties
- Boiling point
- 184 °C · 184 °C
- Density
- 0.905 · 0.905±0.06 g/cm3(Predicted)
- vapor pressure
- 96.5 · 96.5-700.3Pa at 23.09-54℃
- LogP
- 2.18 · 2.180 (est)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 817 UQW62V · R817UQW62V
- Symbol(GHS)
- 8 · GHS08,GHS07,GHS06
- Signal word
- Danger
- Hazard statements
- 302 · H302-H351-H312-H335-H331-H319
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P201-P202-P281-P308+P313-P405-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P318, P319, P321, P330, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 131 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 13-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17376
3-Cyclohexen-1-one, 3,5,5-trimethyl-: 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.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS07,GHS06
- Hazard statements
- H302-H351-H312-H335-H331-H319
- REACH Registrations
- Inactive
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P201-P202-P281-P308+P313-P405-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers4 total
上海利卡斯实业有限公司19821976800 · [email protected]
BOC Sciences[email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Additional notes
DefinitionChEBI: 3,5,5-Trimethyl-3-cyclohexen-1-one is a member of cyclohexenones.
Related reactions
24 records
Compound notes
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