3-chloromethyl Heptane

1-Chloro-2-ethylhexane
2-Ethylhexyl chloride
3-(Chloromethyl)heptane
Heptane, 3-(chloromethyl)-

Property	Value
InChI2D key string chemrof:inchi2d_key_string	WLVCBAMXYMWGLJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C8H17Cl/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3
IUPAC name chemrof:IUPAC_name	3-chloromethyl Heptane
Molecular formula chemrof:molecular_formula	C8H17Cl
Molecular mass chemrof:molecular_mass	148.677
Monoisotopic mass chemrof:monoisotopic_mass	148.101878
SMILES string chemrof:smiles_string	CCCCC(CC)CCl

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=123-04-6	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.004.178	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID40861758	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8883	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1T84ZY4DN7	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J44.178C	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/31240	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q27894053	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
f2159871-6555-11dd-ad8b-0800200c9a66	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
fe0acd60-3ddc-11dd-a5c8-0050c2490048	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
22741028-f242-4cca-9da6-4afac373b5c4	Environmental → Air → Indoor	EF 3.1	kg	2
fe0acd60-3ddc-11dd-a5c7-0050c2490048	Environmental → Air → Long-term	EF 3.1	kg	0
fe0acd60-3ddc-11dd-a41c-0050c2490048	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
fe0acd60-3ddc-11dd-a5c6-0050c2490048	Environmental → Air → Unknown	EF 3.1	kg	2
f2157186-6555-11dd-ad8b-0800200c9a66	Environmental → Ground → Agricultural	EF 3.1	kg	2
f2159872-6555-11dd-ad8b-0800200c9a66	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
f2159874-6555-11dd-ad8b-0800200c9a66	Environmental → Ground → Unknown	EF 3.1	kg	2
f2159876-6555-11dd-ad8b-0800200c9a66	Environmental → Water → Long-term	EF 3.1	kg	0
f2159873-6555-11dd-ad8b-0800200c9a66	Environmental → Water → Ocean	EF 3.1	kg	2
f2159870-6555-11dd-ad8b-0800200c9a66	Environmental → Water → Surface water	EF 3.1	kg	2
f2159875-6555-11dd-ad8b-0800200c9a66	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (56 changes)

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Flow object JSON

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3-chloromethyl Heptane

Identity

Structure

Alternative labels

Properties

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Elementary flows

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