2-Phenylhexanenitrile

HCID 97799
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Basic information

CAS
3508-98-3
Standard SMILES
CCCCC(C#N)c1ccccc1
InChIKey
OTERUZJEJFMEEB-UHFFFAOYSA-N
Molecular formula
C12H15N
Average molar mass
173.25 g/mol
Monoisotopic mass
173.12044948

Overview

See also: Hexanenitrile, 2-phenyl (annotation moved to); Salicynalva (annotation moved to).

Names & identifiers

Preferred name
2-Phenylhexanenitrile
IUPAC
2-phenylhexanenitrile
English name
2 -phenyl-Hexanenitrile
Molecular formula
C12H15N
Molecular weight
173.25

Names & synonyms

2-phenylhexanenitrilealpha-ButylbenzeneacetonitrileBenzeneacetonitrile, alpha-butyl-Benzeneacetonitrile, .alpha.-butyl-DTXSID2052027EC 423-460-8NSC 41712RefChem:478184DTXCID4030594423-460-83508-98-32-phenyl-hexanenitrile
Show more names
2-Phenylcapronitrile2 -phenyl-HexanenitrileHexanenitrile,2-phenyl-2-ButylbenzeneacetonitrileBenzeneacetonitrile, α-butyl-
clover nitrile2-phenylhexane nitrilen-butylphenylacetonitrilealpha-butyl phenylacetonitrileSCHEMBL1445763SCHEMBL7296087NSC41712NSC-41712

Database identifiers

CAS
3508-98-3
PubChem CID
97799
DTXSID
DTXSID2052027
EC Number
423-460-8
Nikkaji
J819.058E

Properties

Computed structural properties

XLogP
3.6
Topological polar surface area
23.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
4
Heavy atoms
13

Experimental & physicochemical properties

FragrancesFragrance Ingredient (2-Phenylhexanenitrile) -> IFRA transparency List

Physicochemical properties

Boiling point
273 ℃ · 273℃
Density
0.949 · 0.949
vapor pressure
6.4 Pa · 6.4Pa at 25℃
refractive index
1.501 · 1.501
Flash point
122 ℃ · 122℃
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Hazard information

Regulatory Information · 2 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 21-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10497

Hazard Classes and Categories · 3 items

Acute Tox. 4 (100%)

Acute toxicity (ingestion) - category 4

Acute Tox. 4

Safety data

tsca
TSCA listed
risk_code
22-50/53
Signal word
Warning
Symbol(GHS)
GHS07,GHS09
hazard_code
Xn,N
safety_code
23-60-61

Chemistry & industry

Uses & manufacturing

Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzeneacetonitrile, .alpha.-butyl-: ACTIVE

Upstream & downstream products

Suppliers10 total

梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
杭州宇昊化工科技有限公司0571-82693216 · [email protected]
上海鑫科泰生物科技有限公司18043446684 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
郑州九亿时光新材料有限公司+86-15225627621 +86-13213167925 · [email protected]

Related reactions

10 records
New reaction record

Compound notes

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