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Butanal, 4-(octahydro-4,7-methano-5H-inden-5-ylidene)-

PubChem CID
6438291
Structure
Butanal, 4-(octahydro-4,7-methano-5H-inden-5-ylidene)-_small.png
Butanal, 4-(octahydro-4,7-methano-5H-inden-5-ylidene)-_3D_Structure.png
Molecular Formula
Synonyms
  • 4-Tricyclodecylidene butanal
  • Dupical
  • Butanal, 4-(octahydro-4,7-methano-5H-inden-5-ylidene)-
  • EINECS 250-078-7
  • 30168-23-1
Molecular Weight
204.31 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-04-28
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Butanal, 4-(octahydro-4,7-methano-5H-inden-5-ylidene)-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4E)-4-(8-tricyclo[5.2.1.02,6]decanylidene)butanal
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C14H20O/c15-7-2-1-4-10-8-11-9-14(10)13-6-3-5-12(11)13/h4,7,11-14H,1-3,5-6,8-9H2/b10-4+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

WFEISWUNAJPLRX-ONNFQVAWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1CC2C(C1)C\3CC2C/C3=C\CCC=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H20O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

30168-23-1

2.3.2 Deprecated CAS

2252411-50-8, 30218-89-4, 30218-90-7

2.3.3 European Community (EC) Number

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
204.31 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
204.151415257 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
204.151415257 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
17.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
292
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Chemical Classes

3.2.1 Fragrances

Fragrance Ingredient (4-Tricyclodecylidene butanal) -> IFRA transparency List

5 Chemical Vendors

6 Use and Manufacturing

6.1 Uses

6.1.1 Use Classification

Fragrance Ingredients

6.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
Butanal, 4-(octahydro-4,7-methano-5H-inden-5-ylidene)-: ACTIVE

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements

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

H319 (88.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statement Codes

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 1710 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

7.1.2 Hazard Classes and Categories

Skin Irrit. 2 (100%)

Eye Irrit. 2 (88.7%)

7.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Butanal, 4-(octahydro-4,7-methano-5H-inden-5-ylidene)-
REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
Butanal, 4-(octahydro-4,7-methano-5H-inden-5-ylidene)-: Does not have an individual approval but may be used under an appropriate group standard

8 Toxicity

8.1 Toxicological Information

8.1.1 Acute Effects

9 Literature

9.1 Chemical Co-Occurrences in Literature

10 Patents

10.1 Depositor-Supplied Patent Identifiers

10.2 WIPO PATENTSCOPE

10.3 Chemical Co-Occurrences in Patents

10.4 Chemical-Disease Co-Occurrences in Patents

10.5 Chemical-Gene Co-Occurrences in Patents

11 Classification

11.1 ChemIDplus

11.2 UN GHS Classification

11.3 NORMAN Suspect List Exchange Classification

11.4 EPA TSCA and CDR Classification

11.5 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    Butanal, 4-(octahydro-4,7-methano-5H-inden-5-ylidene)-
    https://services.industrialchemicals.gov.au/search-inventory/
  2. ChemIDplus
    Butanal, 4-(octahydro-4,7-methano-5H-inden-5-ylidene)-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0030168231
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    Butanal, 4-(octahydro-4,7-methano-5H-inden-5-ylidene)-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    4-(tricyclo[5.2.1.02,6]dec-8-ylidene)butyraldehyde
    https://chem.echa.europa.eu/100.045.511
    4-(tricyclo[5.2.1.02,6]dec-8-ylidene)butyraldehyde (EC: 250-078-7)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/41709
  5. International Fragrance Association (IFRA)
    LICENSE
    (c) The International Fragrance Association, 2007-2021. All rights reserved.
    https://ifrafragrance.org/links/copyright
  6. New Zealand Environmental Protection Authority (EPA)
    LICENSE
    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
  7. Japan Chemical Substance Dictionary (Nikkaji)
  8. Wikidata
    4-(Octahydro-5H-4,7-methanoinden-5-ylidene)butanal
    https://www.wikidata.org/wiki/Q81984882
  9. PubChem
  10. GHS Classification (UNECE)
  11. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  12. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  13. PATENTSCOPE (WIPO)
CONTENTS