CAS 3613-33-0 3,7-Dimethyl-7-ethoxyoctanal (HCID 160707)

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Basic information

CAS: 3613-33-0
Standard SMILES: CCOC(C)(C)CCCC(C)CC=O
InChIKey: JACNKCPPJDIHTK-UHFFFAOYSA-N
Molecular formula: C12H24O2
Average molar mass: 200.32 g/mol
Monoisotopic mass: 200.17763001

Names & identifiers

Preferred name: 3,7-Dimethyl-7-ethoxyoctanal
IUPAC: 7-ethoxy-3,7-dimethyloctanal
English name: Octanal, 7-ethoxy-3,7-dimethyl-
Molecular formula: C12H24O2
Molecular weight: 0

Names & synonyms

7-ethoxy-3,7-dimethyloctanal3,7-Dimethyl-7-ethoxyoctanalOctanal, 7-ethoxy-3,7-dimethyl-BRN 4369535Octanal, 3,7-dimethyl-7-ethoxy-H1WC04G31EAI3-36184Octanol, 7-ethoxy-3,7-dimethyl-UNII-H1WC04G31ERefChem:1981373613-33-0SCHEMBL11876408

Show more names

ETHOXYCITRONELLAL

DTXSID308632217-ethoxy-3,7-dimethyloctan-1-alQ27279526

Database identifiers

CAS: 3613-33-0
PubChem CID: 160707
DTXSID: DTXSID30863221
UNII: H1WC04G31E
EC Number: 630-475-5

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 8
Heavy atoms: 14
Formal charge: 0
Complexity: 152

Physicochemical properties

Boiling point: 259 ℃ · 259℃
Density: 0.868 · 0.868
Flash point: 87 ℃ · 87℃
LogP: 2.875 · 2.875 (est)
EWG's Food Scores: 1 · 1
FDA UNII: 1 WC04G31E · H1WC04G31E
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 234 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Octanal, 7-ethoxy-3,7-dimethyl-

Octanal, 7-ethoxy-3,7-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362